{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# 大环内酯识别完整修复版\n",
    "\n",
    "将所有sdf文件夹进行预处理，然后进行匹配\n",
    "\n",
    "修复所有问题：\n",
    "1. 移除预处理分子数量限制\n",
    "2. 修复大环内酯识别逻辑\n",
    "3. 实现真正的分子级并行处理\n",
    "4. 验证识别效果"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "✅ 所有模块导入成功!\n",
      "项目根目录: /home/zly/project/search_macro\n",
      "可用CPU核心: 256\n",
      "使用80%核心: 204\n"
     ]
    }
   ],
   "source": [
    "import sys\n",
    "from pathlib import Path\n",
    "import warnings\n",
    "warnings.filterwarnings('ignore')\n",
    "\n",
    "# 添加项目根目录到 Python 路径\n",
    "notebook_dir = Path().resolve()\n",
    "project_root = notebook_dir.parent\n",
    "sys.path.insert(0, str(project_root))\n",
    "\n",
    "# 导入RDKit和相关库\n",
    "from rdkit import Chem\n",
    "from rdkit.Chem import Descriptors, Crippen, QED, AllChem, SDMolSupplier\n",
    "from rdkit.Chem import Draw\n",
    "from rdkit.Chem.Draw import rdMolDraw2D\n",
    "from IPython.display import SVG, display\n",
    "import pandas as pd\n",
    "import numpy as np\n",
    "from typing import List, Dict, Tuple, Optional, Set\n",
    "import json\n",
    "from collections import defaultdict\n",
    "import multiprocessing\n",
    "import psutil\n",
    "import time\n",
    "from tqdm import tqdm\n",
    "from joblib import Parallel, delayed\n",
    "import pyarrow.feather as feather\n",
    "import pickle\n",
    "import gc\n",
    "import gzip\n",
    "\n",
    "# 导入项目模块\n",
    "from src.macrolactone_fragmenter import MacrolactoneFragmenter\n",
    "from src.macro_lactone_analyzer import MacroLactoneAnalyzer\n",
    "from src.ring_visualization import get_macrolactone_numbering, get_ring_atoms_by_size\n",
    "from src.fragment_dataclass import Fragment, MoleculeFragments\n",
    "\n",
    "print(\"✅ 所有模块导入成功!\")\n",
    "print(f\"项目根目录: {project_root}\")\n",
    "print(f\"可用CPU核心: {multiprocessing.cpu_count()}\")\n",
    "print(f\"使用80%核心: {int(multiprocessing.cpu_count() * 0.8)}\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 1. 重新预处理SDF文件（无数量限制）"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "数据目录: /home/zly/project/search_macro/data\n",
      "提取SDF目录: /home/zly/project/search_macro/extracted_sdf_files\n",
      "新预处理目录: /home/zly/project/search_macro/preprocessed_molecules_unlimited\n",
      "大环内酯结果目录: /home/zly/project/search_macro/macrolactone_ring_results_complete\n",
      "\n",
      "=== 搜索所有SDF文件 ===\n",
      "解压文件数量: 110\n",
      "原有文件数量: 29\n",
      "总文件数（不去重）: 139\n",
      "总文件大小: 109.82 GB\n",
      "\n",
      "前10个最大文件:\n",
      "   1. extracted_sdf_files/existing/part1-165w/D001 Aug-2025/D001-1550k/D001-02_500000.sdf (1921.50 MB)\n",
      "   2. data/part1-165w/D001 Aug-2025/D001-1550k/D001-02_500000.sdf (1921.50 MB)\n",
      "   3. extracted_sdf_files/existing/part3-1400w/D065 Mar-2025/D065-646891.sdf (1830.95 MB)\n",
      "   4. data/part3-1400w/D065 Mar-2025/D065-646891.sdf (1830.95 MB)\n",
      "   5. extracted_sdf_files/existing/part1-165w/D001 Aug-2025/D001-1550k/D001-01_500000.sdf (1796.32 MB)\n",
      "   6. data/part1-165w/D001 Aug-2025/D001-1550k/D001-01_500000.sdf (1796.32 MB)\n",
      "   7. extracted_sdf_files/existing/part1-165w/D001 Aug-2025/D001-1550k/D001-03_500000.sdf (1793.66 MB)\n",
      "   8. data/part1-165w/D001 Aug-2025/D001-1550k/D001-03_500000.sdf (1793.66 MB)\n",
      "   9. extracted_sdf_files/extracted_D003-legacy 1738861 /D003_legacy_2_600000.sdf (1699.56 MB)\n",
      "  10. extracted_sdf_files/extracted_D003_4573K/D003_legacy_2_600000.sdf (1699.56 MB)\n"
     ]
    }
   ],
   "source": [
    "# 设置路径\n",
    "data_dir = project_root / 'data'\n",
    "extracted_sdf_dir = project_root / 'extracted_sdf_files'\n",
    "preprocessed_dir = project_root / 'preprocessed_molecules_unlimited'  # 新目录\n",
    "macrolactone_results_dir = project_root / 'macrolactone_ring_results_complete'\n",
    "\n",
    "# 创建输出目录\n",
    "preprocessed_dir.mkdir(exist_ok=True)\n",
    "macrolactone_results_dir.mkdir(exist_ok=True)\n",
    "\n",
    "print(f\"数据目录: {data_dir}\")\n",
    "print(f\"提取SDF目录: {extracted_sdf_dir}\")\n",
    "print(f\"新预处理目录: {preprocessed_dir}\")\n",
    "print(f\"大环内酯结果目录: {macrolactone_results_dir}\")\n",
    "\n",
    "# 获取所有SDF文件（不去重）\n",
    "print(\"\\n=== 搜索所有SDF文件 ===\")\n",
    "\n",
    "extracted_files = list(extracted_sdf_dir.rglob('*.sdf')) + \\\n",
    "                 list(extracted_sdf_dir.rglob('*.mol')) + \\\n",
    "                 list(extracted_sdf_dir.rglob('*.sd'))\n",
    "\n",
    "original_files = list(data_dir.rglob('*.sdf')) + \\\n",
    "                 list(data_dir.rglob('*.mol')) + \\\n",
    "                 list(data_dir.rglob('*.sd'))\n",
    "\n",
    "# 合并所有文件（不去重）\n",
    "all_sdf_files = extracted_files + original_files\n",
    "\n",
    "print(f\"解压文件数量: {len(extracted_files)}\")\n",
    "print(f\"原有文件数量: {len(original_files)}\")\n",
    "print(f\"总文件数（不去重）: {len(all_sdf_files)}\")\n",
    "\n",
    "# 显示文件信息\n",
    "if all_sdf_files:\n",
    "    total_size = sum(f.stat().st_size for f in all_sdf_files)\n",
    "    print(f\"总文件大小: {total_size / (1024**3):.2f} GB\")\n",
    "    \n",
    "    # 按文件大小排序，优先处理大文件\n",
    "    all_sdf_files.sort(key=lambda x: x.stat().st_size, reverse=True)\n",
    "    \n",
    "    print(\"\\n前10个最大文件:\")\n",
    "    for i, file in enumerate(all_sdf_files[:10]):\n",
    "        size_mb = file.stat().st_size / (1024**2)\n",
    "        print(f\"  {i+1:2d}. {file.relative_to(project_root)} ({size_mb:.2f} MB)\")\n",
    "else:\n",
    "    print(\"未找到SDF文件！\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 2. 无限制预处理函数"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "=== 测试无限制预处理 ===\n",
      "测试文件: D059_2_3330_.sdf (10.10 MB)\n",
      "预处理: D059_2_3330_.sdf -> D059_2_3330__unlimited.pkl\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:26:15] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[22:26:15] ERROR: Could not sanitize molecule ending on line 26941\n",
      "[22:26:15] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "✓ 完成: 3329 分子, 压缩比: 0.26\n",
      "\n",
      "预处理性能测试:\n",
      "  处理时间: 1.084 秒\n",
      "  分子数量: 3329\n",
      "  处理速度: 3069.8 mol/s\n"
     ]
    }
   ],
   "source": [
    "def preprocess_sdf_unlimited(sdf_path: Path, output_dir: Path, \n",
    "                             compress: bool = True) -> Tuple[Path, int]:\n",
    "    \"\"\"\n",
    "    将SDF文件预处理为高效的二进制格式（无数量限制）\n",
    "    \n",
    "    Args:\n",
    "        sdf_path: SDF文件路径\n",
    "        output_dir: 输出目录\n",
    "        compress: 是否压缩\n",
    "    \n",
    "    Returns:\n",
    "        (输出文件路径, 处理的分子数)\n",
    "    \"\"\"\n",
    "    try:\n",
    "        # 生成输出文件名\n",
    "        if compress:\n",
    "            output_file = output_dir / f\"{sdf_path.stem}_unlimited.pkl.gz\"\n",
    "        else:\n",
    "            output_file = output_dir / f\"{sdf_path.stem}_unlimited.pkl\"\n",
    "        \n",
    "        # 如果文件已存在，跳过\n",
    "        if output_file.exists():\n",
    "            print(f\"跳过已存在文件: {output_file.name}\")\n",
    "            return output_file, 0\n",
    "        \n",
    "        print(f\"预处理: {sdf_path.name} -> {output_file.name}\")\n",
    "        \n",
    "        # 读取SDF文件（无限制）\n",
    "        suppl = SDMolSupplier(str(sdf_path), sanitize=True, removeHs=False)\n",
    "        \n",
    "        molecules = []\n",
    "        valid_count = 0\n",
    "        \n",
    "        # 处理所有分子，不设限制\n",
    "        for mol in suppl:\n",
    "            if mol is None:\n",
    "                continue\n",
    "            \n",
    "            # 添加来源文件信息\n",
    "            mol.SetProp('_source_file', str(sdf_path.relative_to(project_root)))\n",
    "            molecules.append(mol)\n",
    "            valid_count += 1\n",
    "            \n",
    "            # 每处理10000个分子显示进度\n",
    "            if valid_count % 10000 == 0:\n",
    "                print(f\"  已处理 {valid_count} 个分子...\")\n",
    "        \n",
    "        # 保存为二进制格式\n",
    "        if compress:\n",
    "            with gzip.open(output_file, 'wb') as f:\n",
    "                pickle.dump(molecules, f, protocol=pickle.HIGHEST_PROTOCOL)\n",
    "        else:\n",
    "            with open(output_file, 'wb') as f:\n",
    "                pickle.dump(molecules, f, protocol=pickle.HIGHEST_PROTOCOL)\n",
    "        \n",
    "        # 计算压缩比\n",
    "        original_size = sdf_path.stat().st_size / (1024**2)\n",
    "        compressed_size = output_file.stat().st_size / (1024**2)\n",
    "        compression_ratio = compressed_size / original_size\n",
    "        \n",
    "        print(f\"✓ 完成: {valid_count} 分子, 压缩比: {compression_ratio:.2f}\")\n",
    "        return output_file, valid_count\n",
    "        \n",
    "    except Exception as e:\n",
    "        print(f\"✗ 预处理失败 {sdf_path.name}: {e}\")\n",
    "        return None, 0\n",
    "\n",
    "# 测试预处理\n",
    "print(\"=== 测试无限制预处理 ===\")\n",
    "\n",
    "# 选择一个小文件进行测试\n",
    "test_file = min(all_sdf_files, key=lambda x: x.stat().st_size)\n",
    "print(f\"测试文件: {test_file.name} ({test_file.stat().st_size / (1024**2):.2f} MB)\")\n",
    "\n",
    "start_time = time.time()\n",
    "output_path, mol_count = preprocess_sdf_unlimited(\n",
    "    test_file, preprocessed_dir, compress=False\n",
    ")\n",
    "test_time = time.time() - start_time\n",
    "\n",
    "if output_path and mol_count > 0:\n",
    "    speed = mol_count / test_time\n",
    "    print(f\"\\n预处理性能测试:\")\n",
    "    print(f\"  处理时间: {test_time:.3f} 秒\")\n",
    "    print(f\"  分子数量: {mol_count}\")\n",
    "    print(f\"  处理速度: {speed:.1f} mol/s\")\n",
    "    \n",
    "    # 清理测试文件\n",
    "    output_path.unlink()\n",
    "    \n",
    "else:\n",
    "    print(\"预处理测试失败！\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 3. 批量无限制预处理"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "=== 批量无限制预处理SDF文件 ===\n",
      "并行进程数: 32\n",
      "批处理大小: 4\n",
      "使用压缩: True\n",
      "注意：现在处理所有分子，无数量限制\n",
      "待处理文件数: 139\n",
      "分为 35 个批次\n",
      "\n",
      "处理批次 1/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D001-02_500000.sdf -> D001-02_500000_unlimited.pkl.gz\n",
      "预处理: D001-02_500000.sdf -> D001-02_500000_unlimited.pkl.gz\n",
      "预处理: D065-646891.sdf -> D065-646891_unlimited.pkl.gz\n",
      "预处理: D065-646891.sdf -> D065-646891_unlimited.pkl.gz\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 40000 个分子...\n",
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      "  已处理 30000 个分子...\n",
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      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 110000 个分子...\n",
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      "  已处理 80000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 110000 个分子...\n",
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      "  已处理 160000 个分子...\n",
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      "  已处理 120000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 210000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:27:19] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 1 ignored\n",
      "[22:27:19] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 1 ignored\n",
      "[22:27:20] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 1 ignored\n",
      "[22:27:20] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 1 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 260000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 170000 个分子...\n",
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      "  已处理 330000 个分子...\n",
      "  已处理 430000 个分子...\n",
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      "  已处理 350000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 270000 个分子...\n",
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      "  已处理 360000 个分子...\n",
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      "  已处理 480000 个分子...\n",
      "  已处理 370000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:28:14] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[22:28:14] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 9 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 8 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 3 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 9 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 8 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 3 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 9 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[22:28:14] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 10 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 2 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 10 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 2 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 4 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[22:28:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[22:28:15] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 10 ignored\n",
      "[22:28:15] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 3 ignored\n",
      "[22:28:15] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[22:28:15] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[22:28:15] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:28:15] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[22:28:15] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:28:15] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:28:15] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[22:28:15] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[22:28:15] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:28:15] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[22:28:15] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 290000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 490000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 500000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 480000 个分子...\n",
      "  已处理 480000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 490000 个分子...\n",
      "  已处理 490000 个分子...\n",
      "  已处理 500000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 500000 个分子...\n",
      "  已处理 510000 个分子...\n",
      "  已处理 510000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 520000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:28:58] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:28:58] ERROR: Could not sanitize molecule ending on line 44939265\n",
      "[22:28:58] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 520000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:28:59] Explicit valence for atom # 14 N, 4, is greater than permitted\n",
      "[22:28:59] ERROR: Could not sanitize molecule ending on line 45223382\n",
      "[22:28:59] ERROR: Explicit valence for atom # 14 N, 4, is greater than permitted\n",
      "[22:28:59] Explicit valence for atom # 14 N, 4, is greater than permitted\n",
      "[22:28:59] ERROR: Could not sanitize molecule ending on line 45223468\n",
      "[22:28:59] ERROR: Explicit valence for atom # 14 N, 4, is greater than permitted\n",
      "[22:28:59] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:28:59] ERROR: Could not sanitize molecule ending on line 44939265\n",
      "[22:28:59] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 530000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:29:01] Explicit valence for atom # 14 N, 4, is greater than permitted\n",
      "[22:29:01] ERROR: Could not sanitize molecule ending on line 45223382\n",
      "[22:29:01] ERROR: Explicit valence for atom # 14 N, 4, is greater than permitted\n",
      "[22:29:01] Explicit valence for atom # 14 N, 4, is greater than permitted\n",
      "[22:29:01] ERROR: Could not sanitize molecule ending on line 45223468\n",
      "[22:29:01] ERROR: Explicit valence for atom # 14 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 410000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:29:02] Explicit valence for atom # 13 Cl, 2, is greater than permitted\n",
      "[22:29:02] ERROR: Could not sanitize molecule ending on line 45966726\n",
      "[22:29:02] ERROR: Explicit valence for atom # 13 Cl, 2, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 530000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:29:04] Explicit valence for atom # 13 Cl, 2, is greater than permitted\n",
      "[22:29:04] ERROR: Could not sanitize molecule ending on line 45966726\n",
      "[22:29:04] ERROR: Explicit valence for atom # 13 Cl, 2, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 540000 个分子...\n",
      "  已处理 420000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:29:06] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:29:06] ERROR: Could not sanitize molecule ending on line 46929468\n",
      "[22:29:06] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:29:06] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[22:29:06] ERROR: Could not sanitize molecule ending on line 46939402\n",
      "[22:29:06] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[22:29:06] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:29:06] ERROR: Could not sanitize molecule ending on line 46969619\n",
      "[22:29:06] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 540000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:29:07] The bonds on one end of an atropisomer are both UP or both DOWN - atoms are: 10 1\n",
      "[22:29:07] The bonds on one end of an atropisomer are both UP or both DOWN - atoms are: 5 1\n",
      "[22:29:07] The bonds on one end of an atropisomer are both UP or both DOWN - atoms are: 11 1\n",
      "[22:29:07] The bonds on one end of an atropisomer are both UP or both DOWN - atoms are: 12 1\n",
      "[22:29:07] Explicit valence for atom # 16 N, 4, is greater than permitted\n",
      "[22:29:07] ERROR: Could not sanitize molecule ending on line 47118351\n",
      "[22:29:07] ERROR: Explicit valence for atom # 16 N, 4, is greater than permitted\n",
      "[22:29:07] The bonds on one end of an atropisomer are both UP or both DOWN - atoms are: 11 1\n",
      "[22:29:07] The bonds on one end of an atropisomer are both UP or both DOWN - atoms are: 11 1\n",
      "[22:29:07] The bonds on one end of an atropisomer are both UP or both DOWN - atoms are: 10 1\n",
      "[22:29:07] The bonds on one end of an atropisomer are both UP or both DOWN - atoms are: 10 1\n",
      "[22:29:07] Explicit valence for atom # 9 O, 4, is greater than permitted\n",
      "[22:29:07] ERROR: Could not sanitize molecule ending on line 47374428\n",
      "[22:29:07] ERROR: Explicit valence for atom # 9 O, 4, is greater than permitted\n",
      "[22:29:08] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:29:08] ERROR: Could not sanitize molecule ending on line 46929468\n",
      "[22:29:08] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:29:08] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[22:29:08] ERROR: Could not sanitize molecule ending on line 46939402\n",
      "[22:29:08] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 550000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:29:08] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:29:08] ERROR: Could not sanitize molecule ending on line 46969619\n",
      "[22:29:08] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:29:08] Explicit valence for atom # 24 Cl, 4, is greater than permitted\n",
      "[22:29:08] ERROR: Could not sanitize molecule ending on line 47574565\n",
      "[22:29:08] ERROR: Explicit valence for atom # 24 Cl, 4, is greater than permitted\n",
      "[22:29:09] The bonds on one end of an atropisomer are both UP or both DOWN - atoms are: 10 1\n",
      "[22:29:09] The bonds on one end of an atropisomer are both UP or both DOWN - atoms are: 5 1\n",
      "[22:29:09] The bonds on one end of an atropisomer are both UP or both DOWN - atoms are: 11 1\n",
      "[22:29:09] The bonds on one end of an atropisomer are both UP or both DOWN - atoms are: 12 1\n",
      "[22:29:09] Explicit valence for atom # 16 N, 4, is greater than permitted\n",
      "[22:29:09] ERROR: Could not sanitize molecule ending on line 47118351\n",
      "[22:29:09] ERROR: Explicit valence for atom # 16 N, 4, is greater than permitted\n",
      "[22:29:09] The bonds on one end of an atropisomer are both UP or both DOWN - atoms are: 11 1\n",
      "[22:29:09] The bonds on one end of an atropisomer are both UP or both DOWN - atoms are: 11 1\n",
      "[22:29:09] The bonds on one end of an atropisomer are both UP or both DOWN - atoms are: 10 1\n",
      "[22:29:09] The bonds on one end of an atropisomer are both UP or both DOWN - atoms are: 10 1\n",
      "[22:29:10] Explicit valence for atom # 9 O, 4, is greater than permitted\n",
      "[22:29:10] ERROR: Could not sanitize molecule ending on line 47374428\n",
      "[22:29:10] ERROR: Explicit valence for atom # 9 O, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 550000 个分子...\n",
      "  已处理 430000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:29:10] Explicit valence for atom # 24 Cl, 4, is greater than permitted\n",
      "[22:29:10] ERROR: Could not sanitize molecule ending on line 47574565\n",
      "[22:29:10] ERROR: Explicit valence for atom # 24 Cl, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 560000 个分子...\n",
      "  已处理 560000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 570000 个分子...\n",
      "  已处理 570000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 580000 个分子...\n",
      "  已处理 580000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 590000 个分子...\n",
      "  已处理 590000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 600000 个分子...\n",
      "  已处理 600000 个分子...\n",
      "  已处理 480000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:29:25] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[22:29:25] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 9 ignored\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 8 ignored\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 3 ignored\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 9 ignored\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 8 ignored\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 3 ignored\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 9 ignored\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[22:29:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:29:26] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[22:29:26] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[22:29:26] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[22:29:26] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[22:29:26] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 10 ignored\n",
      "[22:29:26] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 2 ignored\n",
      "[22:29:26] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[22:29:26] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:29:26] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 10 ignored\n",
      "[22:29:26] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[22:29:26] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 2 ignored\n",
      "[22:29:26] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:29:26] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[22:29:26] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:29:26] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[22:29:26] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 4 ignored\n",
      "[22:29:26] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[22:29:26] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 610000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:29:27] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 10 ignored\n",
      "[22:29:27] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 3 ignored\n",
      "[22:29:27] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[22:29:27] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[22:29:27] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:29:27] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[22:29:27] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:29:27] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:29:27] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[22:29:27] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[22:29:27] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[22:29:27] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[22:29:27] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 610000 个分子...\n",
      "  已处理 490000 个分子...\n",
      "  已处理 620000 个分子...\n",
      "  已处理 620000 个分子...\n",
      "  已处理 630000 个分子...\n",
      "  已处理 500000 个分子...\n",
      "  已处理 630000 个分子...\n",
      "  已处理 640000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:29:37] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:29:37] ERROR: Could not sanitize molecule ending on line 56361606\n",
      "[22:29:37] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 640000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:29:39] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:29:39] ERROR: Could not sanitize molecule ending on line 56361606\n",
      "[22:29:39] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "✓ 完成: 500000 分子, 压缩比: 0.07\n",
      "✓ 完成: 500000 分子, 压缩比: 0.07\n",
      "✓ 完成: 646880 分子, 压缩比: 0.09\n",
      "✓ 完成: 646880 分子, 压缩比: 0.09\n",
      "批次 1 完成:\n",
      "  进度: 2.9%\n",
      "  累计处理分子: 2,293,760\n",
      "  平均速度: 4996.7 mol/s\n",
      "  成功文件: 4\n",
      "  失败文件: 0\n",
      "\n",
      "处理批次 2/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  7.7min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D001-01_500000.sdf -> D001-01_500000_unlimited.pkl.gz\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:33:55] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[22:33:55] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D001-01_500000.sdf -> D001-01_500000_unlimited.pkl.gz\n",
      "预处理: D001-03_500000.sdf -> D001-03_500000_unlimited.pkl.gz\n",
      "预处理: D001-03_500000.sdf -> D001-03_500000_unlimited.pkl.gz\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:33:56] atom 0 has specified valence (2) smaller than the drawn valence 4.\n",
      "[22:33:56] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[22:33:56] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[22:33:56] atom 0 has specified valence (2) smaller than the drawn valence 4.\n",
      "[22:33:56] Explicit valence for atom # 0 B, 6, is greater than permitted\n",
      "[22:33:56] ERROR: Could not sanitize molecule ending on line 760398\n",
      "[22:33:56] ERROR: Explicit valence for atom # 0 B, 6, is greater than permitted\n",
      "[22:33:56] Explicit valence for atom # 0 B, 6, is greater than permitted\n",
      "[22:33:56] ERROR: Could not sanitize molecule ending on line 760398\n",
      "[22:33:56] ERROR: Explicit valence for atom # 0 B, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:33:58] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 7 ignored\n",
      "[22:33:58] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 7 ignored\n",
      "[22:33:58] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 7 ignored\n",
      "[22:33:58] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 7 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:34:24] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 4 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 130000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:34:26] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 4 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:34:37] Explicit valence for atom # 0 C, 6, is greater than permitted\n",
      "[22:34:37] ERROR: Could not sanitize molecule ending on line 28686225\n",
      "[22:34:37] ERROR: Explicit valence for atom # 0 C, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 190000 个分子...\n",
      "  已处理 180000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:34:37] Explicit valence for atom # 0 C, 6, is greater than permitted\n",
      "[22:34:37] ERROR: Could not sanitize molecule ending on line 29025438\n",
      "[22:34:37] ERROR: Explicit valence for atom # 0 C, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:34:40] Explicit valence for atom # 0 C, 6, is greater than permitted\n",
      "[22:34:40] ERROR: Could not sanitize molecule ending on line 28686225\n",
      "[22:34:40] ERROR: Explicit valence for atom # 0 C, 6, is greater than permitted\n",
      "[22:34:41] Explicit valence for atom # 0 C, 6, is greater than permitted\n",
      "[22:34:41] ERROR: Could not sanitize molecule ending on line 29025438\n",
      "[22:34:41] ERROR: Explicit valence for atom # 0 C, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 230000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:34:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[22:34:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[22:34:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[22:34:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 220000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 250000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:34:54] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[22:34:54] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[22:34:54] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 16 ignored\n",
      "[22:34:54] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 16 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 240000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 250000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:34:58] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[22:34:58] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[22:34:58] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[22:34:58] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 240000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:35:00] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[22:35:00] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[22:35:00] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 16 ignored\n",
      "[22:35:00] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 16 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 270000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 380000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:35:31] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[22:35:31] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[22:35:31] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[22:35:32] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 360000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 380000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:35:39] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[22:35:39] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[22:35:39] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 410000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:35:39] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 430000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 480000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 490000 个分子...\n",
      "  已处理 480000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:35:57] Explicit valence for atom # 2 B, 4, is greater than permitted\n",
      "[22:35:57] ERROR: Could not sanitize molecule ending on line 79782192\n",
      "[22:35:57] ERROR: Explicit valence for atom # 2 B, 4, is greater than permitted\n",
      "[22:35:57] Explicit valence for atom # 1 B, 4, is greater than permitted\n",
      "[22:35:57] ERROR: Could not sanitize molecule ending on line 79856311\n",
      "[22:35:57] ERROR: Explicit valence for atom # 1 B, 4, is greater than permitted\n",
      "[22:35:57] Explicit valence for atom # 1 B, 4, is greater than permitted\n",
      "[22:35:57] ERROR: Could not sanitize molecule ending on line 79857046\n",
      "[22:35:57] ERROR: Explicit valence for atom # 1 B, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 480000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 490000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:35:59] Explicit valence for atom # 2 B, 4, is greater than permitted\n",
      "[22:35:59] ERROR: Could not sanitize molecule ending on line 79782192\n",
      "[22:35:59] ERROR: Explicit valence for atom # 2 B, 4, is greater than permitted\n",
      "[22:35:59] Explicit valence for atom # 1 B, 4, is greater than permitted\n",
      "[22:35:59] ERROR: Could not sanitize molecule ending on line 79856311\n",
      "[22:35:59] ERROR: Explicit valence for atom # 1 B, 4, is greater than permitted\n",
      "[22:35:59] Explicit valence for atom # 1 B, 4, is greater than permitted\n",
      "[22:35:59] ERROR: Could not sanitize molecule ending on line 79857046\n",
      "[22:35:59] ERROR: Explicit valence for atom # 1 B, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 490000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 480000 个分子...\n",
      "  已处理 490000 个分子...\n",
      "✓ 完成: 499996 分子, 压缩比: 0.07\n",
      "✓ 完成: 499997 分子, 压缩比: 0.08\n",
      "✓ 完成: 499997 分子, 压缩比: 0.08\n",
      "✓ 完成: 499996 分子, 压缩比: 0.07\n",
      "批次 2 完成:\n",
      "  进度: 5.7%\n",
      "  累计处理分子: 4,293,746\n",
      "  平均速度: 5321.4 mol/s\n",
      "  成功文件: 8\n",
      "  失败文件: 0\n",
      "\n",
      "处理批次 3/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  5.8min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D003_legacy_2_600000.sdf -> D003_legacy_2_600000_unlimited.pkl.gz\n",
      "预处理: D011-582106.sdf -> D011-582106_unlimited.pkl.gz\n",
      "预处理: D003_legacy_2_600000.sdf -> D003_legacy_2_600000_unlimited.pkl.gz\n",
      "预处理: D003_legacy_1_600000.sdf -> D003_legacy_1_600000_unlimited.pkl.gz\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
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     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:41:09] Explicit valence for atom # 1 Cl, 1, is greater than permitted\n",
      "[22:41:09] ERROR: Could not sanitize molecule ending on line 38927801\n",
      "[22:41:09] ERROR: Explicit valence for atom # 1 Cl, 1, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 390000 个分子...\n",
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     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:41:11] Explicit valence for atom # 1 Cl, 1, is greater than permitted\n",
      "[22:41:11] ERROR: Could not sanitize molecule ending on line 38927801\n",
      "[22:41:11] ERROR: Explicit valence for atom # 1 Cl, 1, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 380000 个分子...\n",
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      "  已处理 590000 个分子...\n",
      "  已处理 580000 个分子...\n",
      "✓ 完成: 600000 分子, 压缩比: 0.07\n",
      "✓ 完成: 599999 分子, 压缩比: 0.07\n",
      "✓ 完成: 599999 分子, 压缩比: 0.07\n",
      "✓ 完成: 582106 分子, 压缩比: 0.10\n",
      "批次 3 完成:\n",
      "  进度: 8.6%\n",
      "  累计处理分子: 6,675,850\n",
      "  平均速度: 5544.2 mol/s\n",
      "  成功文件: 12\n",
      "  失败文件: 0\n",
      "\n",
      "处理批次 4/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  6.6min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "跳过已存在文件: D003_legacy_1_600000_unlimited.pkl.gz\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   1 out of   1 | elapsed:    0.1s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D006-2-599721.sdf -> D006-2-599721_unlimited.pkl.gz\n",
      "预处理: D006-1-599903.sdf -> D006-1-599903_unlimited.pkl.gz\n",
      "预处理: D006-2-599721.sdf -> D006-2-599721_unlimited.pkl.gz\n",
      "  已处理 10000 个分子...\n",
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     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:46:50] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 27 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n",
      "  已处理 150000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:46:51] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 27 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n",
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     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:47:34] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 30 ignored\n",
      "[22:47:34] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 30 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 350000 个分子...\n",
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      "  已处理 500000 个分子...\n",
      "  已处理 500000 个分子...\n",
      "  已处理 500000 个分子...\n",
      "  已处理 510000 个分子...\n",
      "  已处理 510000 个分子...\n",
      "  已处理 510000 个分子...\n",
      "  已处理 520000 个分子...\n",
      "  已处理 520000 个分子...\n",
      "  已处理 520000 个分子...\n",
      "  已处理 530000 个分子...\n",
      "  已处理 530000 个分子...\n",
      "  已处理 540000 个分子...\n",
      "  已处理 530000 个分子...\n",
      "  已处理 540000 个分子...\n",
      "  已处理 550000 个分子...\n",
      "  已处理 540000 个分子...\n",
      "  已处理 550000 个分子...\n",
      "  已处理 560000 个分子...\n",
      "  已处理 550000 个分子...\n",
      "  已处理 560000 个分子...\n",
      "  已处理 570000 个分子...\n",
      "  已处理 560000 个分子...\n",
      "  已处理 570000 个分子...\n",
      "  已处理 580000 个分子...\n",
      "  已处理 570000 个分子...\n",
      "  已处理 580000 个分子...\n",
      "  已处理 590000 个分子...\n",
      "  已处理 580000 个分子...\n",
      "  已处理 590000 个分子...\n",
      "  已处理 590000 个分子...\n",
      "✓ 完成: 599721 分子, 压缩比: 0.06\n",
      "✓ 完成: 599903 分子, 压缩比: 0.06\n",
      "✓ 完成: 599721 分子, 压缩比: 0.06\n",
      "批次 4 完成:\n",
      "  进度: 11.4%\n",
      "  累计处理分子: 8,475,195\n",
      "  平均速度: 5547.6 mol/s\n",
      "  成功文件: 15\n",
      "  失败文件: 1\n",
      "\n",
      "处理批次 5/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  5.4min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "跳过已存在文件: D006-1-599903_unlimited.pkl.gz\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   1 out of   1 | elapsed:    0.1s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D003_hts_1_600000.sdf -> D003_hts_1_600000_unlimited.pkl.gz\n",
      "预处理: D003_hts_2_600000.sdf -> D003_hts_2_600000_unlimited.pkl.gz\n",
      "预处理: D003_hts_3_586284.sdf -> D003_hts_3_586284_unlimited.pkl.gz\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
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      "  已处理 40000 个分子...\n",
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      "  已处理 80000 个分子...\n",
      "  已处理 100000 个分子...\n",
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      "  已处理 180000 个分子...\n",
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      "  已处理 190000 个分子...\n",
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      "  已处理 200000 个分子...\n",
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      "  已处理 200000 个分子...\n",
      "  已处理 190000 个分子...\n",
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      "  已处理 200000 个分子...\n",
      "  已处理 230000 个分子...\n",
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      "  已处理 210000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 360000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:52:53] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 18 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 380000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 420000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:53:01] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 3 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 430000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 480000 个分子...\n",
      "  已处理 480000 个分子...\n",
      "  已处理 470000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:53:13] Explicit valence for atom # 23 N, 4, is greater than permitted\n",
      "[22:53:13] ERROR: Could not sanitize molecule ending on line 47879662\n",
      "[22:53:13] ERROR: Explicit valence for atom # 23 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 490000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:53:13] Explicit valence for atom # 26 N, 4, is greater than permitted\n",
      "[22:53:13] ERROR: Could not sanitize molecule ending on line 48071647\n",
      "[22:53:13] ERROR: Explicit valence for atom # 26 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 480000 个分子...\n",
      "  已处理 490000 个分子...\n",
      "  已处理 500000 个分子...\n",
      "  已处理 490000 个分子...\n",
      "  已处理 500000 个分子...\n",
      "  已处理 510000 个分子...\n",
      "  已处理 500000 个分子...\n",
      "  已处理 520000 个分子...\n",
      "  已处理 510000 个分子...\n",
      "  已处理 510000 个分子...\n",
      "  已处理 530000 个分子...\n",
      "  已处理 520000 个分子...\n",
      "  已处理 520000 个分子...\n",
      "  已处理 540000 个分子...\n",
      "  已处理 530000 个分子...\n",
      "  已处理 530000 个分子...\n",
      "  已处理 550000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:53:25] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[22:53:25] ERROR: Could not sanitize molecule ending on line 54611752\n",
      "[22:53:25] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[22:53:25] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:53:25] ERROR: Could not sanitize molecule ending on line 54850110\n",
      "[22:53:25] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:53:25] Explicit valence for atom # 19 N, 4, is greater than permitted\n",
      "[22:53:25] ERROR: Could not sanitize molecule ending on line 54858148\n",
      "[22:53:25] ERROR: Explicit valence for atom # 19 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 540000 个分子...\n",
      "  已处理 540000 个分子...\n",
      "  已处理 560000 个分子...\n",
      "  已处理 550000 个分子...\n",
      "  已处理 570000 个分子...\n",
      "  已处理 550000 个分子...\n",
      "  已处理 560000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:53:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 38 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 580000 个分子...\n",
      "  已处理 560000 个分子...\n",
      "  已处理 570000 个分子...\n",
      "  已处理 590000 个分子...\n",
      "  已处理 570000 个分子...\n",
      "  已处理 580000 个分子...\n",
      "  已处理 580000 个分子...\n",
      "  已处理 590000 个分子...\n",
      "  已处理 600000 个分子...\n",
      "✓ 完成: 599997 分子, 压缩比: 0.07\n",
      "✓ 完成: 586282 分子, 压缩比: 0.07\n",
      "✓ 完成: 600000 分子, 压缩比: 0.07\n",
      "批次 5 完成:\n",
      "  进度: 14.3%\n",
      "  累计处理分子: 10,261,474\n",
      "  平均速度: 5570.8 mol/s\n",
      "  成功文件: 18\n",
      "  失败文件: 2\n",
      "  保存中间日志: /home/zly/project/search_macro/preprocessed_molecules_unlimited/preprocessing_log_unlimited_batch_5.csv\n",
      "\n",
      "处理批次 6/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  5.2min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D003_legacy_3_538861.sdf -> D003_legacy_3_538861_unlimited.pkl.gz\n",
      "预处理: D003_legacy_3_538861.sdf -> D003_legacy_3_538861_unlimited.pkl.gz\n",
      "预处理: D009-2-496347.sdf -> D009-2-496347_unlimited.pkl.gz\n",
      "预处理: D009-2-496347.sdf -> D009-2-496347_unlimited.pkl.gz\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:57:06] Explicit valence for atom # 11 N, 4, is greater than permitted\n",
      "[22:57:06] ERROR: Could not sanitize molecule ending on line 3926418\n",
      "[22:57:06] ERROR: Explicit valence for atom # 11 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:57:06] Explicit valence for atom # 18 N, 4, is greater than permitted\n",
      "[22:57:06] ERROR: Could not sanitize molecule ending on line 4117287\n",
      "[22:57:06] ERROR: Explicit valence for atom # 18 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:57:07] Explicit valence for atom # 11 N, 4, is greater than permitted\n",
      "[22:57:07] ERROR: Could not sanitize molecule ending on line 3926418\n",
      "[22:57:07] ERROR: Explicit valence for atom # 11 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:57:08] Explicit valence for atom # 18 N, 4, is greater than permitted\n",
      "[22:57:08] ERROR: Could not sanitize molecule ending on line 4117287\n",
      "[22:57:08] ERROR: Explicit valence for atom # 18 N, 4, is greater than permitted\n",
      "[22:57:08] Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[22:57:08] ERROR: Could not sanitize molecule ending on line 4806924\n",
      "[22:57:08] ERROR: Explicit valence for atom # 15 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n",
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:57:08] Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[22:57:08] ERROR: Could not sanitize molecule ending on line 5055011\n",
      "[22:57:08] ERROR: Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[22:57:08] Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[22:57:08] ERROR: Could not sanitize molecule ending on line 5055115\n",
      "[22:57:08] ERROR: Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[22:57:08] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:08] ERROR: Could not sanitize molecule ending on line 5056089\n",
      "[22:57:08] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:08] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[22:57:08] ERROR: Could not sanitize molecule ending on line 5056189\n",
      "[22:57:08] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[22:57:08] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:08] ERROR: Could not sanitize molecule ending on line 5057311\n",
      "[22:57:08] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:09] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:09] ERROR: Could not sanitize molecule ending on line 5259907\n",
      "[22:57:09] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:09] Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[22:57:09] ERROR: Could not sanitize molecule ending on line 5261772\n",
      "[22:57:09] ERROR: Explicit valence for atom # 10 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:57:10] Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[22:57:10] ERROR: Could not sanitize molecule ending on line 4806924\n",
      "[22:57:10] ERROR: Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[22:57:11] Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[22:57:11] ERROR: Could not sanitize molecule ending on line 5055011\n",
      "[22:57:11] ERROR: Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[22:57:11] Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[22:57:11] ERROR: Could not sanitize molecule ending on line 5055115\n",
      "[22:57:11] ERROR: Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[22:57:11] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:11] ERROR: Could not sanitize molecule ending on line 5056089\n",
      "[22:57:11] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:11] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[22:57:11] ERROR: Could not sanitize molecule ending on line 5056189\n",
      "[22:57:11] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[22:57:11] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:11] ERROR: Could not sanitize molecule ending on line 5057311\n",
      "[22:57:11] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:57:12] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:12] ERROR: Could not sanitize molecule ending on line 5259907\n",
      "[22:57:12] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:12] Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[22:57:12] ERROR: Could not sanitize molecule ending on line 5261772\n",
      "[22:57:12] ERROR: Explicit valence for atom # 10 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:57:21] Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[22:57:21] ERROR: Could not sanitize molecule ending on line 7600598\n",
      "[22:57:21] ERROR: Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[22:57:21] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[22:57:21] ERROR: Could not sanitize molecule ending on line 7625601\n",
      "[22:57:21] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[22:57:22] Explicit valence for atom # 14 N, 4, is greater than permitted\n",
      "[22:57:22] ERROR: Could not sanitize molecule ending on line 7852614\n",
      "[22:57:22] ERROR: Explicit valence for atom # 14 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:57:24] Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[22:57:24] ERROR: Could not sanitize molecule ending on line 7600598\n",
      "[22:57:24] ERROR: Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[22:57:24] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[22:57:24] ERROR: Could not sanitize molecule ending on line 7625601\n",
      "[22:57:24] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:57:25] Explicit valence for atom # 14 N, 4, is greater than permitted\n",
      "[22:57:25] ERROR: Could not sanitize molecule ending on line 7852614\n",
      "[22:57:25] ERROR: Explicit valence for atom # 14 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:57:40] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11138488\n",
      "[22:57:40] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11138950\n",
      "[22:57:40] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11139063\n",
      "[22:57:40] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11139185\n",
      "[22:57:40] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11139306\n",
      "[22:57:40] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11139427\n",
      "[22:57:40] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11139546\n",
      "[22:57:40] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11139659\n",
      "[22:57:40] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11139780\n",
      "[22:57:40] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11139902\n",
      "[22:57:40] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11140022\n",
      "[22:57:40] ERROR: Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11140133\n",
      "[22:57:40] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11140257\n",
      "[22:57:40] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11140379\n",
      "[22:57:40] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 23 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11140498\n",
      "[22:57:40] ERROR: Explicit valence for atom # 23 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 23 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11140611\n",
      "[22:57:40] ERROR: Explicit valence for atom # 23 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11140735\n",
      "[22:57:40] ERROR: Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 23 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11140855\n",
      "[22:57:40] ERROR: Explicit valence for atom # 23 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11140971\n",
      "[22:57:40] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 25 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11141226\n",
      "[22:57:40] ERROR: Explicit valence for atom # 25 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11141346\n",
      "[22:57:40] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11141470\n",
      "[22:57:40] ERROR: Explicit valence for atom # 21 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:57:40] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11251136\n",
      "[22:57:40] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11251257\n",
      "[22:57:40] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11251376\n",
      "[22:57:40] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11251502\n",
      "[22:57:40] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11251628\n",
      "[22:57:40] ERROR: Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11251752\n",
      "[22:57:40] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11251865\n",
      "[22:57:40] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11251980\n",
      "[22:57:40] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11252095\n",
      "[22:57:40] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11252219\n",
      "[22:57:40] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11252341\n",
      "[22:57:40] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11252467\n",
      "[22:57:40] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11252586\n",
      "[22:57:40] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11252705\n",
      "[22:57:40] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11252818\n",
      "[22:57:40] ERROR: Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11252929\n",
      "[22:57:40] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11253051\n",
      "[22:57:40] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11253175\n",
      "[22:57:40] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11253295\n",
      "[22:57:40] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11253417\n",
      "[22:57:40] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:40] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:40] ERROR: Could not sanitize molecule ending on line 11253537\n",
      "[22:57:40] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:57:41] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:41] ERROR: Could not sanitize molecule ending on line 11452760\n",
      "[22:57:41] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11483643\n",
      "[22:57:42] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11494451\n",
      "[22:57:42] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11494574\n",
      "[22:57:42] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11495278\n",
      "[22:57:42] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11496717\n",
      "[22:57:42] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11497184\n",
      "[22:57:42] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11497419\n",
      "[22:57:42] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11497543\n",
      "[22:57:42] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11497784\n",
      "[22:57:42] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11497908\n",
      "[22:57:42] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11498159\n",
      "[22:57:42] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11498519\n",
      "[22:57:42] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11498636\n",
      "[22:57:42] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11498758\n",
      "[22:57:42] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11498875\n",
      "[22:57:42] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11498995\n",
      "[22:57:42] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11499117\n",
      "[22:57:42] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11499239\n",
      "[22:57:42] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11499597\n",
      "[22:57:42] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11499710\n",
      "[22:57:42] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11499939\n",
      "[22:57:42] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11500186\n",
      "[22:57:42] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11500658\n",
      "[22:57:42] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11500786\n",
      "[22:57:42] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11501009\n",
      "[22:57:42] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11501135\n",
      "[22:57:42] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11501250\n",
      "[22:57:42] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11501378\n",
      "[22:57:42] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11501500\n",
      "[22:57:42] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11501623\n",
      "[22:57:42] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11501743\n",
      "[22:57:42] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11501862\n",
      "[22:57:42] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11501981\n",
      "[22:57:42] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11502098\n",
      "[22:57:42] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 25 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11502224\n",
      "[22:57:42] ERROR: Explicit valence for atom # 25 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11502348\n",
      "[22:57:42] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11502463\n",
      "[22:57:42] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11502572\n",
      "[22:57:42] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11502697\n",
      "[22:57:42] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11502822\n",
      "[22:57:42] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11502937\n",
      "[22:57:42] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11503173\n",
      "[22:57:42] ERROR: Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11503297\n",
      "[22:57:42] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11503421\n",
      "[22:57:42] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11503541\n",
      "[22:57:42] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11503659\n",
      "[22:57:42] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11503774\n",
      "[22:57:42] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11503893\n",
      "[22:57:42] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:42] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:42] ERROR: Could not sanitize molecule ending on line 11504123\n",
      "[22:57:42] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[22:57:43] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11138488\n",
      "[22:57:43] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11138950\n",
      "[22:57:43] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11139063\n",
      "[22:57:43] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11139185\n",
      "[22:57:43] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11139306\n",
      "[22:57:43] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11139427\n",
      "[22:57:43] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11139546\n",
      "[22:57:43] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11139659\n",
      "[22:57:43] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11139780\n",
      "[22:57:43] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11139902\n",
      "[22:57:43] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11140022\n",
      "[22:57:43] ERROR: Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11140133\n",
      "[22:57:43] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11140257\n",
      "[22:57:43] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11140379\n",
      "[22:57:43] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 23 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11140498\n",
      "[22:57:43] ERROR: Explicit valence for atom # 23 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 23 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11140611\n",
      "[22:57:43] ERROR: Explicit valence for atom # 23 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11140735\n",
      "[22:57:43] ERROR: Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 23 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11140855\n",
      "[22:57:43] ERROR: Explicit valence for atom # 23 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11140971\n",
      "[22:57:43] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 25 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11141226\n",
      "[22:57:43] ERROR: Explicit valence for atom # 25 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11141346\n",
      "[22:57:43] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:43] Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:43] ERROR: Could not sanitize molecule ending on line 11141470\n",
      "[22:57:43] ERROR: Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11251136\n",
      "[22:57:44] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11251257\n",
      "[22:57:44] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11251376\n",
      "[22:57:44] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11251502\n",
      "[22:57:44] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11251628\n",
      "[22:57:44] ERROR: Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11251752\n",
      "[22:57:44] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11251865\n",
      "[22:57:44] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11251980\n",
      "[22:57:44] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11252095\n",
      "[22:57:44] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11252219\n",
      "[22:57:44] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11252341\n",
      "[22:57:44] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11252467\n",
      "[22:57:44] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11252586\n",
      "[22:57:44] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11252705\n",
      "[22:57:44] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11252818\n",
      "[22:57:44] ERROR: Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11252929\n",
      "[22:57:44] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11253051\n",
      "[22:57:44] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11253175\n",
      "[22:57:44] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11253295\n",
      "[22:57:44] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11253417\n",
      "[22:57:44] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:44] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:44] ERROR: Could not sanitize molecule ending on line 11253537\n",
      "[22:57:44] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11452760\n",
      "[22:57:45] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11483643\n",
      "[22:57:45] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11494451\n",
      "[22:57:45] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11494574\n",
      "[22:57:45] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11495278\n",
      "[22:57:45] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11496717\n",
      "[22:57:45] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11497184\n",
      "[22:57:45] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11497419\n",
      "[22:57:45] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11497543\n",
      "[22:57:45] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11497784\n",
      "[22:57:45] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11497908\n",
      "[22:57:45] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11498159\n",
      "[22:57:45] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11498519\n",
      "[22:57:45] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11498636\n",
      "[22:57:45] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11498758\n",
      "[22:57:45] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11498875\n",
      "[22:57:45] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11498995\n",
      "[22:57:45] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11499117\n",
      "[22:57:45] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11499239\n",
      "[22:57:45] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11499597\n",
      "[22:57:45] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11499710\n",
      "[22:57:45] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11499939\n",
      "[22:57:45] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11500186\n",
      "[22:57:45] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11500658\n",
      "[22:57:45] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11500786\n",
      "[22:57:45] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11501009\n",
      "[22:57:45] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11501135\n",
      "[22:57:45] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11501250\n",
      "[22:57:45] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11501378\n",
      "[22:57:45] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11501500\n",
      "[22:57:45] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11501623\n",
      "[22:57:45] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11501743\n",
      "[22:57:45] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11501862\n",
      "[22:57:45] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11501981\n",
      "[22:57:45] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11502098\n",
      "[22:57:45] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 25 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11502224\n",
      "[22:57:45] ERROR: Explicit valence for atom # 25 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11502348\n",
      "[22:57:45] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11502463\n",
      "[22:57:45] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11502572\n",
      "[22:57:45] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11502697\n",
      "[22:57:45] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11502822\n",
      "[22:57:45] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11502937\n",
      "[22:57:45] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11503173\n",
      "[22:57:45] ERROR: Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11503297\n",
      "[22:57:45] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11503421\n",
      "[22:57:45] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11503541\n",
      "[22:57:45] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11503659\n",
      "[22:57:45] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11503774\n",
      "[22:57:45] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11503893\n",
      "[22:57:45] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[22:57:45] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[22:57:45] ERROR: Could not sanitize molecule ending on line 11504123\n",
      "[22:57:45] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n",
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      "  已处理 210000 个分子...\n",
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      "  已处理 230000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 240000 个分子...\n",
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      "  已处理 260000 个分子...\n",
      "  已处理 250000 个分子...\n",
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      "  已处理 250000 个分子...\n",
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      "  已处理 280000 个分子...\n",
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      "  已处理 300000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 320000 个分子...\n",
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      "  已处理 300000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 440000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:00:41] Explicit valence for atom # 20 N, 4, is greater than permitted\n",
      "[23:00:41] ERROR: Could not sanitize molecule ending on line 43855775\n",
      "[23:00:41] ERROR: Explicit valence for atom # 20 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 400000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:00:43] Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[23:00:43] ERROR: Could not sanitize molecule ending on line 44102852\n",
      "[23:00:43] ERROR: Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[23:00:43] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:00:43] ERROR: Could not sanitize molecule ending on line 44105754\n",
      "[23:00:43] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:00:44] Explicit valence for atom # 20 N, 4, is greater than permitted\n",
      "[23:00:44] ERROR: Could not sanitize molecule ending on line 43855775\n",
      "[23:00:44] ERROR: Explicit valence for atom # 20 N, 4, is greater than permitted\n",
      "[23:00:45] Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[23:00:45] ERROR: Could not sanitize molecule ending on line 44372367\n",
      "[23:00:45] ERROR: Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[23:00:45] Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[23:00:45] ERROR: Could not sanitize molecule ending on line 44374920\n",
      "[23:00:45] ERROR: Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[23:00:45] Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[23:00:45] ERROR: Could not sanitize molecule ending on line 44375861\n",
      "[23:00:45] ERROR: Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[23:00:45] Explicit valence for atom # 16 N, 4, is greater than permitted\n",
      "[23:00:45] ERROR: Could not sanitize molecule ending on line 44376174\n",
      "[23:00:45] ERROR: Explicit valence for atom # 16 N, 4, is greater than permitted\n",
      "[23:00:45] Explicit valence for atom # 11 N, 4, is greater than permitted\n",
      "[23:00:45] ERROR: Could not sanitize molecule ending on line 44377075\n",
      "[23:00:45] ERROR: Explicit valence for atom # 11 N, 4, is greater than permitted\n",
      "[23:00:45] Explicit valence for atom # 18 C, 5, is greater than permitted\n",
      "[23:00:45] ERROR: Could not sanitize molecule ending on line 44407823\n",
      "[23:00:45] ERROR: Explicit valence for atom # 18 C, 5, is greater than permitted\n",
      "[23:00:45] Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[23:00:45] ERROR: Could not sanitize molecule ending on line 44102852\n",
      "[23:00:45] ERROR: Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[23:00:45] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:00:45] ERROR: Could not sanitize molecule ending on line 44105754\n",
      "[23:00:45] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 410000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 450000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:00:47] Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[23:00:47] ERROR: Could not sanitize molecule ending on line 44372367\n",
      "[23:00:47] ERROR: Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[23:00:47] Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[23:00:47] ERROR: Could not sanitize molecule ending on line 44374920\n",
      "[23:00:47] ERROR: Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[23:00:47] Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[23:00:47] ERROR: Could not sanitize molecule ending on line 44375861\n",
      "[23:00:47] ERROR: Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[23:00:47] Explicit valence for atom # 16 N, 4, is greater than permitted\n",
      "[23:00:47] ERROR: Could not sanitize molecule ending on line 44376174\n",
      "[23:00:47] ERROR: Explicit valence for atom # 16 N, 4, is greater than permitted\n",
      "[23:00:47] Explicit valence for atom # 11 N, 4, is greater than permitted\n",
      "[23:00:47] ERROR: Could not sanitize molecule ending on line 44377075\n",
      "[23:00:47] ERROR: Explicit valence for atom # 11 N, 4, is greater than permitted\n",
      "[23:00:47] Explicit valence for atom # 18 C, 5, is greater than permitted\n",
      "[23:00:47] ERROR: Could not sanitize molecule ending on line 44407823\n",
      "[23:00:47] ERROR: Explicit valence for atom # 18 C, 5, is greater than permitted\n",
      "[23:00:48] Explicit valence for atom # 18 N, 4, is greater than permitted\n",
      "[23:00:48] ERROR: Could not sanitize molecule ending on line 44874259\n",
      "[23:00:48] ERROR: Explicit valence for atom # 18 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 410000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:00:50] Explicit valence for atom # 18 N, 4, is greater than permitted\n",
      "[23:00:50] ERROR: Could not sanitize molecule ending on line 44874259\n",
      "[23:00:50] ERROR: Explicit valence for atom # 18 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 460000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 430000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:00:59] Explicit valence for atom # 8 N, 3, is greater than permitted\n",
      "[23:00:59] ERROR: Could not sanitize molecule ending on line 46864666\n",
      "[23:00:59] ERROR: Explicit valence for atom # 8 N, 3, is greater than permitted\n",
      "[23:00:59] Explicit valence for atom # 2 O, 2, is greater than permitted\n",
      "[23:00:59] ERROR: Could not sanitize molecule ending on line 46867969\n",
      "[23:00:59] ERROR: Explicit valence for atom # 2 O, 2, is greater than permitted\n",
      "[23:00:59] Explicit valence for atom # 8 C, 6, is greater than permitted\n",
      "[23:00:59] ERROR: Could not sanitize molecule ending on line 46868445\n",
      "[23:00:59] ERROR: Explicit valence for atom # 8 C, 6, is greater than permitted\n",
      "[23:01:00] Explicit valence for atom # 5 C, 6, is greater than permitted\n",
      "[23:01:00] ERROR: Could not sanitize molecule ending on line 47069043\n",
      "[23:01:00] ERROR: Explicit valence for atom # 5 C, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 430000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:01:01] Explicit valence for atom # 8 N, 3, is greater than permitted\n",
      "[23:01:01] ERROR: Could not sanitize molecule ending on line 46864666\n",
      "[23:01:01] ERROR: Explicit valence for atom # 8 N, 3, is greater than permitted\n",
      "[23:01:01] Explicit valence for atom # 2 O, 2, is greater than permitted\n",
      "[23:01:01] ERROR: Could not sanitize molecule ending on line 46867969\n",
      "[23:01:01] ERROR: Explicit valence for atom # 2 O, 2, is greater than permitted\n",
      "[23:01:01] Explicit valence for atom # 8 C, 6, is greater than permitted\n",
      "[23:01:01] ERROR: Could not sanitize molecule ending on line 46868445\n",
      "[23:01:01] ERROR: Explicit valence for atom # 8 C, 6, is greater than permitted\n",
      "[23:01:02] Explicit valence for atom # 14 C, 6, is greater than permitted\n",
      "[23:01:02] ERROR: Could not sanitize molecule ending on line 47270928\n",
      "[23:01:02] ERROR: Explicit valence for atom # 14 C, 6, is greater than permitted\n",
      "[23:01:02] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:01:02] ERROR: Could not sanitize molecule ending on line 47271202\n",
      "[23:01:02] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:01:02] Explicit valence for atom # 4 C, 5, is greater than permitted\n",
      "[23:01:02] ERROR: Could not sanitize molecule ending on line 47405065\n",
      "[23:01:02] ERROR: Explicit valence for atom # 4 C, 5, is greater than permitted\n",
      "[23:01:02] Explicit valence for atom # 5 C, 6, is greater than permitted\n",
      "[23:01:02] ERROR: Could not sanitize molecule ending on line 47069043\n",
      "[23:01:02] ERROR: Explicit valence for atom # 5 C, 6, is greater than permitted\n",
      "[23:01:04] Explicit valence for atom # 14 C, 6, is greater than permitted\n",
      "[23:01:04] ERROR: Could not sanitize molecule ending on line 47270928\n",
      "[23:01:04] ERROR: Explicit valence for atom # 14 C, 6, is greater than permitted\n",
      "[23:01:04] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:01:04] ERROR: Could not sanitize molecule ending on line 47271202\n",
      "[23:01:04] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 460000 个分子...\n",
      "  已处理 480000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:01:04] Explicit valence for atom # 4 C, 5, is greater than permitted\n",
      "[23:01:04] ERROR: Could not sanitize molecule ending on line 47405065\n",
      "[23:01:04] ERROR: Explicit valence for atom # 4 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 440000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 490000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 500000 个分子...\n",
      "  已处理 480000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 510000 个分子...\n",
      "  已处理 490000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 520000 个分子...\n",
      "  已处理 500000 个分子...\n",
      "  已处理 480000 个分子...\n",
      "  已处理 480000 个分子...\n",
      "  已处理 530000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:01:34] Explicit valence for atom # 28 N, 4, is greater than permitted\n",
      "[23:01:34] ERROR: Could not sanitize molecule ending on line 55147439\n",
      "[23:01:34] ERROR: Explicit valence for atom # 28 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 510000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:01:37] Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[23:01:37] ERROR: Could not sanitize molecule ending on line 53118291\n",
      "[23:01:37] ERROR: Explicit valence for atom # 13 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 490000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:01:39] Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[23:01:39] ERROR: Could not sanitize molecule ending on line 53118291\n",
      "[23:01:39] ERROR: Explicit valence for atom # 13 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 490000 个分子...\n",
      "  已处理 520000 个分子...\n",
      "  已处理 530000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:01:44] Explicit valence for atom # 28 N, 4, is greater than permitted\n",
      "[23:01:44] ERROR: Could not sanitize molecule ending on line 55147439\n",
      "[23:01:44] ERROR: Explicit valence for atom # 28 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "✓ 完成: 496223 分子, 压缩比: 0.05\n",
      "✓ 完成: 496223 分子, 压缩比: 0.05\n",
      "✓ 完成: 538860 分子, 压缩比: 0.07\n",
      "✓ 完成: 538860 分子, 压缩比: 0.07\n",
      "批次 6 完成:\n",
      "  进度: 17.1%\n",
      "  累计处理分子: 12,331,640\n",
      "  平均速度: 5345.1 mol/s\n",
      "  成功文件: 22\n",
      "  失败文件: 2\n",
      "\n",
      "处理批次 7/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  7.7min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D147_4_500000.sdf -> D147_4_500000_unlimited.pkl.gz\n",
      "预处理: D147_2_500001.sdf -> D147_2_500001_unlimited.pkl.gz\n",
      "预处理: D009_part3_467544.sdf -> D009_part3_467544_unlimited.pkl.gz\n",
      "预处理: D147_5_499997.sdf -> D147_5_499997_unlimited.pkl.gz\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:04:50] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[23:04:50] ERROR: Could not sanitize molecule ending on line 2367199\n",
      "[23:04:50] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[23:04:50] Both bonds on one end of an atropisomer are on the same side - atoms is : 2\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:04:51] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:04:51] ERROR: Could not sanitize molecule ending on line 3075798\n",
      "[23:04:51] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:04:51] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[23:04:51] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[23:04:51] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 14 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:04:53] Explicit valence for atom # 3 N, 5, is greater than permitted\n",
      "[23:04:53] ERROR: Could not sanitize molecule ending on line 3932324\n",
      "[23:04:53] ERROR: Explicit valence for atom # 3 N, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:05:06] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:05:06] ERROR: Could not sanitize molecule ending on line 6965282\n",
      "[23:05:06] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:05:06] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:05:06] ERROR: Could not sanitize molecule ending on line 6965387\n",
      "[23:05:06] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:05:06] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:05:06] ERROR: Could not sanitize molecule ending on line 7157460\n",
      "[23:05:06] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:05:07] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:05:07] ERROR: Could not sanitize molecule ending on line 7705566\n",
      "[23:05:07] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:05:16] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:05:16] ERROR: Could not sanitize molecule ending on line 8670970\n",
      "[23:05:16] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 180000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:05:42] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:05:42] ERROR: Could not sanitize molecule ending on line 11618458\n",
      "[23:05:42] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 310000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:06:41] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:06:41] ERROR: Could not sanitize molecule ending on line 18899275\n",
      "[23:06:41] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 340000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 360000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:06:48] Explicit valence for atom # 0 S, 6, is greater than permitted\n",
      "[23:06:48] ERROR: Could not sanitize molecule ending on line 20739994\n",
      "[23:06:48] ERROR: Explicit valence for atom # 0 S, 6, is greater than permitted\n",
      "[23:06:48] Explicit valence for atom # 0 S, 6, is greater than permitted\n",
      "[23:06:48] ERROR: Could not sanitize molecule ending on line 20740231\n",
      "[23:06:48] ERROR: Explicit valence for atom # 0 S, 6, is greater than permitted\n",
      "[23:06:48] Explicit valence for atom # 1 S, 6, is greater than permitted\n",
      "[23:06:48] ERROR: Could not sanitize molecule ending on line 20742915\n",
      "[23:06:48] ERROR: Explicit valence for atom # 1 S, 6, is greater than permitted\n",
      "[23:06:48] Explicit valence for atom # 0 S, 6, is greater than permitted\n",
      "[23:06:48] ERROR: Could not sanitize molecule ending on line 20743026\n",
      "[23:06:48] ERROR: Explicit valence for atom # 0 S, 6, is greater than permitted\n",
      "[23:06:48] Explicit valence for atom # 0 S, 6, is greater than permitted\n",
      "[23:06:48] ERROR: Could not sanitize molecule ending on line 20743442\n",
      "[23:06:48] ERROR: Explicit valence for atom # 0 S, 6, is greater than permitted\n",
      "[23:06:48] Explicit valence for atom # 1 S, 6, is greater than permitted\n",
      "[23:06:48] ERROR: Could not sanitize molecule ending on line 20743638\n",
      "[23:06:48] ERROR: Explicit valence for atom # 1 S, 6, is greater than permitted\n",
      "[23:06:48] Explicit valence for atom # 3 S, 6, is greater than permitted\n",
      "[23:06:48] ERROR: Could not sanitize molecule ending on line 20745605\n",
      "[23:06:48] ERROR: Explicit valence for atom # 3 S, 6, is greater than permitted\n",
      "[23:06:48] Explicit valence for atom # 1 S, 6, is greater than permitted\n",
      "[23:06:48] ERROR: Could not sanitize molecule ending on line 20746299\n",
      "[23:06:48] ERROR: Explicit valence for atom # 1 S, 6, is greater than permitted\n",
      "[23:06:48] Explicit valence for atom # 2 S, 6, is greater than permitted\n",
      "[23:06:48] ERROR: Could not sanitize molecule ending on line 20746517\n",
      "[23:06:48] ERROR: Explicit valence for atom # 2 S, 6, is greater than permitted\n",
      "[23:06:48] Explicit valence for atom # 2 S, 6, is greater than permitted\n",
      "[23:06:48] ERROR: Could not sanitize molecule ending on line 20749111\n",
      "[23:06:48] ERROR: Explicit valence for atom # 2 S, 6, is greater than permitted\n",
      "[23:06:48] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:06:48] ERROR: Could not sanitize molecule ending on line 20806835\n",
      "[23:06:48] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 340000 个分子...\n",
      "  已处理 370000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:06:50] Explicit valence for atom # 0 S, 6, is greater than permitted\n",
      "[23:06:50] ERROR: Could not sanitize molecule ending on line 21213866\n",
      "[23:06:50] ERROR: Explicit valence for atom # 0 S, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 370000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 400000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:06:59] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:06:59] ERROR: Could not sanitize molecule ending on line 22484205\n",
      "[23:06:59] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:06:59] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:06:59] ERROR: Could not sanitize molecule ending on line 22484295\n",
      "[23:06:59] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 370000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 470000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:07:20] Explicit valence for atom # 5 C, 5, is greater than permitted\n",
      "[23:07:20] ERROR: Could not sanitize molecule ending on line 25808751\n",
      "[23:07:20] ERROR: Explicit valence for atom # 5 C, 5, is greater than permitted\n",
      "[23:07:21] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:07:21] ERROR: Could not sanitize molecule ending on line 25965941\n",
      "[23:07:21] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:07:21] Both bonds on one end of an atropisomer are on the same side - atoms is : 4\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 460000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 480000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 470000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:07:27] Explicit valence for atom # 6 O, 3, is greater than permitted\n",
      "[23:07:27] ERROR: Could not sanitize molecule ending on line 26718368\n",
      "[23:07:27] ERROR: Explicit valence for atom # 6 O, 3, is greater than permitted\n",
      "[23:07:27] Explicit valence for atom # 0 S, 6, is greater than permitted\n",
      "[23:07:27] ERROR: Could not sanitize molecule ending on line 26746124\n",
      "[23:07:27] ERROR: Explicit valence for atom # 0 S, 6, is greater than permitted\n",
      "[23:07:27] Explicit valence for atom # 0 S, 6, is greater than permitted\n",
      "[23:07:27] ERROR: Could not sanitize molecule ending on line 26746354\n",
      "[23:07:27] ERROR: Explicit valence for atom # 0 S, 6, is greater than permitted\n",
      "[23:07:27] Explicit valence for atom # 0 S, 6, is greater than permitted\n",
      "[23:07:27] ERROR: Could not sanitize molecule ending on line 26746901\n",
      "[23:07:27] ERROR: Explicit valence for atom # 0 S, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 490000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 480000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 490000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 500000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 480000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:07:38] Explicit valence for atom # 0 S, 6, is greater than permitted\n",
      "[23:07:38] ERROR: Could not sanitize molecule ending on line 30211937\n",
      "[23:07:38] ERROR: Explicit valence for atom # 0 S, 6, is greater than permitted\n",
      "[23:07:38] Explicit valence for atom # 16 N, 4, is greater than permitted\n",
      "[23:07:38] ERROR: Could not sanitize molecule ending on line 30399843\n",
      "[23:07:38] ERROR: Explicit valence for atom # 16 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 270000 个分子...\n",
      "  已处理 490000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:07:40] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:07:40] ERROR: Could not sanitize molecule ending on line 30922316\n",
      "[23:07:40] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:07:40] Explicit valence for atom # 12 N, 4, is greater than permitted\n",
      "[23:07:40] ERROR: Could not sanitize molecule ending on line 30922419\n",
      "[23:07:40] ERROR: Explicit valence for atom # 12 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 280000 个分子...\n",
      "  已处理 500000 个分子...\n",
      "  已处理 290000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:07:45] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:07:45] ERROR: Could not sanitize molecule ending on line 33609617\n",
      "[23:07:45] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 300000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:07:46] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:07:46] ERROR: Could not sanitize molecule ending on line 34019572\n",
      "[23:07:46] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:07:46] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:07:46] ERROR: Could not sanitize molecule ending on line 34049165\n",
      "[23:07:46] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:07:46] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:07:46] ERROR: Could not sanitize molecule ending on line 34097759\n",
      "[23:07:46] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:07:46] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:07:46] ERROR: Could not sanitize molecule ending on line 34097855\n",
      "[23:07:46] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:07:46] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[23:07:46] ERROR: Could not sanitize molecule ending on line 34097948\n",
      "[23:07:46] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[23:07:46] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:07:46] ERROR: Could not sanitize molecule ending on line 34098038\n",
      "[23:07:46] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:07:46] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[23:07:46] ERROR: Could not sanitize molecule ending on line 34106262\n",
      "[23:07:46] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[23:07:46] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:07:46] ERROR: Could not sanitize molecule ending on line 34131305\n",
      "[23:07:46] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 310000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 370000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:08:01] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:08:01] ERROR: Could not sanitize molecule ending on line 42391255\n",
      "[23:08:01] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 380000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:08:03] Explicit valence for atom # 1 C, 5, is greater than permitted\n",
      "[23:08:03] ERROR: Could not sanitize molecule ending on line 43306208\n",
      "[23:08:03] ERROR: Explicit valence for atom # 1 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 390000 个分子...\n",
      "  已处理 400000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:08:07] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:08:07] ERROR: Could not sanitize molecule ending on line 45251145\n",
      "[23:08:07] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:08:07] Explicit valence for atom # 0 B, 4, is greater than permitted\n",
      "[23:08:07] ERROR: Could not sanitize molecule ending on line 45556854\n",
      "[23:08:07] ERROR: Explicit valence for atom # 0 B, 4, is greater than permitted\n",
      "[23:08:07] Explicit valence for atom # 3 O, 3, is greater than permitted\n",
      "[23:08:07] ERROR: Could not sanitize molecule ending on line 45557047\n",
      "[23:08:07] ERROR: Explicit valence for atom # 3 O, 3, is greater than permitted\n",
      "[23:08:08] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:08] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:08] Both bonds on one end of an atropisomer are on the same side - atoms is : 4\n",
      "[23:08:08] Both bonds on one end of an atropisomer are on the same side - atoms is : 3\n",
      "[23:08:08] Both bonds on one end of an atropisomer are on the same side - atoms is : 4\n",
      "[23:08:08] Both bonds on one end of an atropisomer are on the same side - atoms is : 4\n",
      "[23:08:08] Both bonds on one end of an atropisomer are on the same side - atoms is : 3\n",
      "[23:08:08] Both bonds on one end of an atropisomer are on the same side - atoms is : 4\n",
      "[23:08:08] Both bonds on one end of an atropisomer are on the same side - atoms is : 4\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 410000 个分子...\n",
      "  已处理 420000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:08:11] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:11] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[23:08:11] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:11] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[23:08:11] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[23:08:11] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 2 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 2 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 2 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 2 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:11] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:11] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 2 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 2 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 14 ignored\n",
      "[23:08:11] Both bonds on one end of an atropisomer are on the same side - atoms is : 0\n",
      "[23:08:11] Both bonds on one end of an atropisomer are on the same side - atoms is : 4\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 2 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 2 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 3 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 2 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 2 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 6 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 6 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 14 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 2 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 2 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 14 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n",
      "[23:08:11] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:11] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[23:08:11] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[23:08:11] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[23:08:11] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[23:08:12] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[23:08:12] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 21 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 21 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[23:08:12] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n",
      "[23:08:12] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 2 ignored\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 22 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 22 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[23:08:12] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 22 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 22 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 430000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 10 ignored\n",
      "[23:08:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[23:08:14] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:14] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:14] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[23:08:14] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[23:08:14] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[23:08:14] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[23:08:14] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[23:08:14] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[23:08:14] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[23:08:14] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[23:08:14] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[23:08:14] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[23:08:14] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:14] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:14] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[23:08:14] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[23:08:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 440000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:08:17] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[23:08:17] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n",
      "[23:08:17] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 11 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 11 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[23:08:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 15 ignored\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 23 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 23 ignored.\n",
      "[23:08:18] Both bonds on one end of an atropisomer are on the same side - atoms is : 0\n",
      "[23:08:18] Both bonds on one end of an atropisomer are on the same side - atoms is : 10\n",
      "[23:08:18] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[23:08:18] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n",
      "[23:08:18] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n",
      "[23:08:18] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n",
      "[23:08:18] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 14 7\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 14 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 15 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 13 6\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 14 6\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 14 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 12 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 12 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 14 6\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 14 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 14 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 14 6\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 12 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 14 6\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[23:08:18] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[23:08:19] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n",
      "[23:08:19] Explicit valence for atom # 2 O, 3, is greater than permitted\n",
      "[23:08:19] ERROR: Could not sanitize molecule ending on line 51104545\n",
      "[23:08:19] ERROR: Explicit valence for atom # 2 O, 3, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 450000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:20] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 2 ignored\n",
      "[23:08:20] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 2 ignored\n",
      "[23:08:20] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:20] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[23:08:20] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 1 ignored\n",
      "[23:08:20] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 1 ignored\n",
      "[23:08:20] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n",
      "[23:08:20] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[23:08:20] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 2 ignored\n",
      "[23:08:20] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 2 ignored\n",
      "[23:08:20] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n",
      "[23:08:20] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n",
      "[23:08:20] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[23:08:20] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:20] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 35 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 35 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[23:08:20] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[23:08:20] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 21 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 21 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[23:08:20] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 460000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:08:21] Explicit valence for atom # 28 N, 3, is greater than permitted\n",
      "[23:08:21] ERROR: Could not sanitize molecule ending on line 52459260\n",
      "[23:08:21] ERROR: Explicit valence for atom # 28 N, 3, is greater than permitted\n",
      "[23:08:21] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:21] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:22] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:22] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:22] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:22] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:22] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:22] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:22] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:22] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:22] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:22] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:22] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:22] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:08:22] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:08:22] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "✓ 完成: 499997 分子, 压缩比: 0.04\n",
      "✓ 完成: 500000 分子, 压缩比: 0.04\n",
      "✓ 完成: 500001 分子, 压缩比: 0.05\n",
      "✓ 完成: 467494 分子, 压缩比: 0.09\n",
      "批次 7 完成:\n",
      "  进度: 20.0%\n",
      "  累计处理分子: 14,299,132\n",
      "  平均速度: 5293.0 mol/s\n",
      "  成功文件: 26\n",
      "  失败文件: 2\n",
      "\n",
      "处理批次 8/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  6.6min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D009_part2_453819.sdf -> D009_part2_453819_unlimited.pkl.gz\n",
      "预处理: d001-03_400000.sdf -> d001-03_400000_unlimited.pkl.gz\n",
      "预处理: D147_3_500000.sdf -> D147_3_500000_unlimited.pkl.gz\n",
      "预处理: D147_6_499988.sdf -> D147_6_499988_unlimited.pkl.gz\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:11:30] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:30] ERROR: Could not sanitize molecule ending on line 3982494\n",
      "[23:11:30] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:11:31] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:31] ERROR: Could not sanitize molecule ending on line 4328973\n",
      "[23:11:31] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:11:34] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:34] ERROR: Could not sanitize molecule ending on line 4938971\n",
      "[23:11:34] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:34] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:34] ERROR: Could not sanitize molecule ending on line 4939309\n",
      "[23:11:34] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:34] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:34] ERROR: Could not sanitize molecule ending on line 4939628\n",
      "[23:11:34] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:34] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:34] ERROR: Could not sanitize molecule ending on line 4940953\n",
      "[23:11:34] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:34] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:34] ERROR: Could not sanitize molecule ending on line 4941255\n",
      "[23:11:34] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:34] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:34] ERROR: Could not sanitize molecule ending on line 4996346\n",
      "[23:11:34] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:34] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:34] ERROR: Could not sanitize molecule ending on line 4996767\n",
      "[23:11:34] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:34] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:34] ERROR: Could not sanitize molecule ending on line 4997216\n",
      "[23:11:34] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:11:45] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:45] ERROR: Could not sanitize molecule ending on line 7334758\n",
      "[23:11:45] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:45] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:45] ERROR: Could not sanitize molecule ending on line 7361639\n",
      "[23:11:45] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:11:47] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:11:47] ERROR: Could not sanitize molecule ending on line 7681693\n",
      "[23:11:47] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:12:02] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:02] ERROR: Could not sanitize molecule ending on line 10553544\n",
      "[23:12:02] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:02] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:02] ERROR: Could not sanitize molecule ending on line 10553675\n",
      "[23:12:02] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n",
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:12:04] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10855438\n",
      "[23:12:04] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10855562\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10862266\n",
      "[23:12:04] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10867076\n",
      "[23:12:04] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10867198\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10867941\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10868318\n",
      "[23:12:04] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10868438\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10869349\n",
      "[23:12:04] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10869476\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10869988\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10870117\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10870351\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10870844\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10870964\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10871088\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10871340\n",
      "[23:12:04] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10871469\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10871594\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10871718\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10871840\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10872099\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10872347\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10872471\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10872729\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10872855\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10872977\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10873093\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10873215\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10873337\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10873457\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10873577\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10873703\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10873833\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10873964\n",
      "[23:12:04] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10874090\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10874214\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10874343\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10874467\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10874593\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10874711\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10874840\n",
      "[23:12:04] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10874958\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10875087\n",
      "[23:12:04] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10875212\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10875343\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10875470\n",
      "[23:12:04] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10875596\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10875714\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10875839\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10875966\n",
      "[23:12:04] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10876095\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10876221\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10876348\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10876466\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10876586\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10876706\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10876833\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10876957\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10877084\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10877202\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10877323\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10877452\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10877576\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10877696\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10877812\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10877936\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10878063\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10878181\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10878303\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10878434\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10878565\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10878694\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10879073\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10879202\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10879332\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10879457\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10879838\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10879961\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10880198\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10880584\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10880711\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10880958\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10881076\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10881206\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10881335\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10881588\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10881713\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10881962\n",
      "[23:12:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:12:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:04] ERROR: Could not sanitize molecule ending on line 10882087\n",
      "[23:12:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:12:06] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:12:06] ERROR: Could not sanitize molecule ending on line 11167122\n",
      "[23:12:06] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:12:47] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[23:12:47] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:12:48] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[23:12:48] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[23:12:48] Both bonds on one end of an atropisomer are on the same side - atoms is : 2\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 170000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:12:49] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[23:12:49] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[23:12:51] Both bonds on one end of an atropisomer are on the same side - atoms is : 4\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 170000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:12:51] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[23:12:51] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 200000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:12:53] Both bonds on one end of an atropisomer are on the same side - atoms is : 9\n",
      "[23:12:53] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n",
      "[23:12:53] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[23:12:53] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[23:12:53] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[23:12:53] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[23:12:54] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[23:12:54] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[23:12:54] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n",
      "[23:12:54] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[23:12:54] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:12:55] Both bonds on one end of an atropisomer are on the same side - atoms is : 9\n",
      "[23:12:55] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n",
      "[23:12:55] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:12:55] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 8 ignored\n",
      "[23:12:57] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[23:12:57] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[23:12:57] Both bonds on one end of an atropisomer are on the same side - atoms is : 9\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 210000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:13:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[23:13:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 260000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:13:48] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 20 ignored\n",
      "[23:13:48] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 20 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 240000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 270000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:13:53] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 15 ignored\n",
      "[23:13:53] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 15 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 310000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 260000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:14:05] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[23:14:05] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 2 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 290000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 9 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 8 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 3 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 9 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 10 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 4 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[23:14:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[23:14:07] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:14:07] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:14:08] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:14:08] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 8 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 3 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 10 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 3 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 10 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 2 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 9 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[23:14:08] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 330000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 350000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:14:21] Explicit valence for atom # 8 Br, 2, is greater than permitted\n",
      "[23:14:21] ERROR: Could not sanitize molecule ending on line 26948299\n",
      "[23:14:21] ERROR: Explicit valence for atom # 8 Br, 2, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 310000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 350000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:14:48] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 13 ignored\n",
      "[23:14:48] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 13 ignored\n",
      "[23:14:50] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:14:50] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 400000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 360000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:15:11] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:15:11] ERROR: Could not sanitize molecule ending on line 44741909\n",
      "[23:15:11] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 390000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:15:12] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:15:12] ERROR: Could not sanitize molecule ending on line 45021614\n",
      "[23:15:12] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:15:12] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:15:12] ERROR: Could not sanitize molecule ending on line 45051007\n",
      "[23:15:12] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:15:12] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:15:12] ERROR: Could not sanitize molecule ending on line 45052279\n",
      "[23:15:12] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:15:12] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:15:12] ERROR: Could not sanitize molecule ending on line 45052738\n",
      "[23:15:12] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 440000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:15:14] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:15:14] ERROR: Could not sanitize molecule ending on line 45382111\n",
      "[23:15:14] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:15:14] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:15:14] ERROR: Could not sanitize molecule ending on line 45382225\n",
      "[23:15:14] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 400000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:15:16] Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[23:15:16] ERROR: Could not sanitize molecule ending on line 45669668\n",
      "[23:15:16] ERROR: Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[23:15:16] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:15:16] ERROR: Could not sanitize molecule ending on line 45671143\n",
      "[23:15:16] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 370000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 450000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:15:20] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[23:15:20] ERROR: Could not sanitize molecule ending on line 46447723\n",
      "[23:15:20] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 410000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 460000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:15:28] Explicit valence for atom # 7 C, 4, is greater than permitted\n",
      "[23:15:28] ERROR: Could not sanitize molecule ending on line 47863024\n",
      "[23:15:28] ERROR: Explicit valence for atom # 7 C, 4, is greater than permitted\n",
      "[23:15:28] Explicit valence for atom # 0 B, 6, is greater than permitted\n",
      "[23:15:28] ERROR: Could not sanitize molecule ending on line 47866226\n",
      "[23:15:28] ERROR: Explicit valence for atom # 0 B, 6, is greater than permitted\n",
      "[23:15:28] Explicit valence for atom # 12 O, 2, is greater than permitted\n",
      "[23:15:28] ERROR: Could not sanitize molecule ending on line 47867758\n",
      "[23:15:28] ERROR: Explicit valence for atom # 12 O, 2, is greater than permitted\n",
      "[23:15:29] Explicit valence for atom # 0 B, 6, is greater than permitted\n",
      "[23:15:29] ERROR: Could not sanitize molecule ending on line 48139909\n",
      "[23:15:29] ERROR: Explicit valence for atom # 0 B, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 420000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:15:30] Explicit valence for atom # 0 C, 6, is greater than permitted\n",
      "[23:15:30] ERROR: Could not sanitize molecule ending on line 48258948\n",
      "[23:15:30] ERROR: Explicit valence for atom # 0 C, 6, is greater than permitted\n",
      "[23:15:30] Explicit valence for atom # 0 C, 6, is greater than permitted\n",
      "[23:15:30] ERROR: Could not sanitize molecule ending on line 48259122\n",
      "[23:15:30] ERROR: Explicit valence for atom # 0 C, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 390000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 470000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:15:31] Explicit valence for atom # 5 C, 5, is greater than permitted\n",
      "[23:15:31] ERROR: Could not sanitize molecule ending on line 48462297\n",
      "[23:15:31] ERROR: Explicit valence for atom # 5 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 430000 个分子...\n",
      "  已处理 480000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 490000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 500000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 480000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:15:53] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 2 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 490000 个分子...\n",
      "✓ 完成: 500000 分子, 压缩比: 0.04\n",
      "✓ 完成: 499987 分子, 压缩比: 0.05\n",
      "✓ 完成: 400000 分子, 压缩比: 0.08\n",
      "✓ 完成: 453696 分子, 压缩比: 0.09\n",
      "批次 8 完成:\n",
      "  进度: 22.9%\n",
      "  累计处理分子: 16,152,815\n",
      "  平均速度: 5118.2 mol/s\n",
      "  成功文件: 30\n",
      "  失败文件: 2\n",
      "\n",
      "处理批次 9/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  7.6min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D147_11_494485.sdf -> D147_11_494485_unlimited.pkl.gz\n",
      "预处理: D009_part1_474930.sdf -> D009_part1_474930_unlimited.pkl.gz\n",
      "预处理: d001-02_399999.sdf -> d001-02_399999_unlimited.pkl.gz\n",
      "预处理: d001-04_414276.sdf -> d001-04_414276_unlimited.pkl.gz\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:19:14] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:19:14] ERROR: Could not sanitize molecule ending on line 7897106\n",
      "[23:19:14] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:19:25] Explicit valence for atom # 0 N, 6, is greater than permitted\n",
      "[23:19:25] ERROR: Could not sanitize molecule ending on line 9224221\n",
      "[23:19:25] ERROR: Explicit valence for atom # 0 N, 6, is greater than permitted\n",
      "[23:19:27] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[23:19:27] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 8 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n",
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:19:28] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 10 ignored\n",
      "[23:19:28] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[23:19:28] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 14 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:19:30] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[23:19:30] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n",
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:19:32] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:19:32] ERROR: Could not sanitize molecule ending on line 11196260\n",
      "[23:19:32] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:19:35] Explicit valence for atom # 1 N, 6, is greater than permitted\n",
      "[23:19:35] ERROR: Could not sanitize molecule ending on line 11876987\n",
      "[23:19:35] ERROR: Explicit valence for atom # 1 N, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:19:47] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:19:47] ERROR: Could not sanitize molecule ending on line 13936884\n",
      "[23:19:47] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 210000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:19:59] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:19:59] ERROR: Could not sanitize molecule ending on line 15981200\n",
      "[23:19:59] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:20:00] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 2 ignored\n",
      "[23:20:00] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 2 ignored\n",
      "[23:20:00] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 2 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 210000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 220000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:20:04] Explicit valence for atom # 6 O, 3, is greater than permitted\n",
      "[23:20:04] ERROR: Could not sanitize molecule ending on line 18013023\n",
      "[23:20:04] ERROR: Explicit valence for atom # 6 O, 3, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 230000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 240000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:20:09] Explicit valence for atom # 48 N, 5, is greater than permitted\n",
      "[23:20:09] ERROR: Could not sanitize molecule ending on line 20372788\n",
      "[23:20:09] ERROR: Explicit valence for atom # 48 N, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 240000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:20:20] Explicit valence for atom # 2 N, 6, is greater than permitted\n",
      "[23:20:20] ERROR: Could not sanitize molecule ending on line 22979189\n",
      "[23:20:20] ERROR: Explicit valence for atom # 2 N, 6, is greater than permitted\n",
      "[23:20:20] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[23:20:20] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 86 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 280000 个分子...\n",
      "  已处理 280000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:20:21] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 24 ignored\n",
      "[23:20:21] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 3 ignored\n",
      "[23:20:21] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 270000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:20:21] Explicit valence for atom # 2 N, 5, is greater than permitted\n",
      "[23:20:21] ERROR: Could not sanitize molecule ending on line 23366109\n",
      "[23:20:21] ERROR: Explicit valence for atom # 2 N, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 290000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 300000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:20:28] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 310000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:20:29] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 17 ignored\n",
      "[23:20:30] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 16 ignored\n",
      "[23:20:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 89 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 300000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 210000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:20:30] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[23:20:30] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 320000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 330000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:20:35] Explicit valence for atom # 1 N, 6, is greater than permitted\n",
      "[23:20:35] ERROR: Could not sanitize molecule ending on line 27021130\n",
      "[23:20:35] ERROR: Explicit valence for atom # 1 N, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 220000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:20:36] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 16 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 320000 个分子...\n",
      "  已处理 330000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:20:37] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 8 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 340000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:20:38] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 9 ignored\n",
      "[23:20:39] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 89 ignored\n",
      "[23:20:39] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 50 ignored\n",
      "[23:20:39] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 34 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 330000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 360000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:20:50] Explicit valence for atom # 1 B, 4, is greater than permitted\n",
      "[23:20:50] ERROR: Could not sanitize molecule ending on line 54743313\n",
      "[23:20:50] ERROR: Explicit valence for atom # 1 B, 4, is greater than permitted\n",
      "[23:20:50] Explicit valence for atom # 1 B, 4, is greater than permitted\n",
      "[23:20:50] ERROR: Could not sanitize molecule ending on line 54753014\n",
      "[23:20:50] ERROR: Explicit valence for atom # 1 B, 4, is greater than permitted\n",
      "[23:20:50] Explicit valence for atom # 2 B, 4, is greater than permitted\n",
      "[23:20:50] ERROR: Could not sanitize molecule ending on line 54753259\n",
      "[23:20:50] ERROR: Explicit valence for atom # 2 B, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 380000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 370000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:20:54] Explicit valence for atom # 1 N, 5, is greater than permitted\n",
      "[23:20:54] ERROR: Could not sanitize molecule ending on line 31159336\n",
      "[23:20:54] ERROR: Explicit valence for atom # 1 N, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 390000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 380000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:20:56] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 97 ignored\n",
      "[23:20:57] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 6 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 400000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 260000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:21:04] Explicit valence for atom # 0 N, 5, is greater than permitted\n",
      "[23:21:04] ERROR: Could not sanitize molecule ending on line 34313146\n",
      "[23:21:04] ERROR: Explicit valence for atom # 0 N, 5, is greater than permitted\n",
      "[23:21:04] Explicit valence for atom # 5 N, 5, is greater than permitted\n",
      "[23:21:04] ERROR: Could not sanitize molecule ending on line 34314487\n",
      "[23:21:04] ERROR: Explicit valence for atom # 5 N, 5, is greater than permitted\n",
      "[23:21:04] Explicit valence for atom # 0 N, 5, is greater than permitted\n",
      "[23:21:04] ERROR: Could not sanitize molecule ending on line 34314634\n",
      "[23:21:04] ERROR: Explicit valence for atom # 0 N, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 270000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:21:04] Explicit valence for atom # 0 N, 5, is greater than permitted\n",
      "[23:21:04] ERROR: Could not sanitize molecule ending on line 34384892\n",
      "[23:21:04] ERROR: Explicit valence for atom # 0 N, 5, is greater than permitted\n",
      "[23:21:04] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:21:04] ERROR: Could not sanitize molecule ending on line 30340115\n",
      "[23:21:04] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:21:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:21:04] ERROR: Could not sanitize molecule ending on line 30341543\n",
      "[23:21:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 400000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:21:05] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 38 ignored\n",
      "[23:21:05] Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[23:21:05] ERROR: Could not sanitize molecule ending on line 30419985\n",
      "[23:21:05] ERROR: Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[23:21:05] Explicit valence for atom # 1 N, 5, is greater than permitted\n",
      "[23:21:05] ERROR: Could not sanitize molecule ending on line 34505629\n",
      "[23:21:05] ERROR: Explicit valence for atom # 1 N, 5, is greater than permitted\n",
      "[23:21:05] Explicit valence for atom # 3 N, 5, is greater than permitted\n",
      "[23:21:05] ERROR: Could not sanitize molecule ending on line 34598498\n",
      "[23:21:05] ERROR: Explicit valence for atom # 3 N, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 280000 个分子...\n",
      "  已处理 410000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:21:08] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[23:21:09] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 23 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 290000 个分子...\n",
      "  已处理 420000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:21:09] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 3 ignored\n",
      "[23:21:09] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 52 ignored\n",
      "[23:21:10] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[23:21:10] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[23:21:10] Explicit valence for atom # 0 Br, 3, is greater than permitted\n",
      "[23:21:10] ERROR: Could not sanitize molecule ending on line 36486435\n",
      "[23:21:10] ERROR: Explicit valence for atom # 0 Br, 3, is greater than permitted\n",
      "[23:21:10] Explicit valence for atom # 10 Cl, 2, is greater than permitted\n",
      "[23:21:10] ERROR: Could not sanitize molecule ending on line 36698862\n",
      "[23:21:10] ERROR: Explicit valence for atom # 10 Cl, 2, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 300000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:21:11] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:21:11] ERROR: Could not sanitize molecule ending on line 33667204\n",
      "[23:21:11] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 430000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:21:13] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:21:13] ERROR: Could not sanitize molecule ending on line 34387487\n",
      "[23:21:13] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 310000 个分子...\n",
      "  已处理 440000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:21:15] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 10 ignored\n",
      "[23:21:15] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 83 ignored\n",
      "[23:21:16] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 32 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 320000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:21:16] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[23:21:16] ERROR: Could not sanitize molecule ending on line 35795575\n",
      "[23:21:16] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[23:21:17] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:21:17] ERROR: Could not sanitize molecule ending on line 36061075\n",
      "[23:21:17] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:21:17] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:21:17] ERROR: Could not sanitize molecule ending on line 36061540\n",
      "[23:21:17] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:21:17] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[23:21:17] ERROR: Could not sanitize molecule ending on line 36064097\n",
      "[23:21:17] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 450000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 330000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:21:19] Explicit valence for atom # 9 N, 5, is greater than permitted\n",
      "[23:21:19] ERROR: Could not sanitize molecule ending on line 39789392\n",
      "[23:21:19] ERROR: Explicit valence for atom # 9 N, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 470000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 480000 个分子...\n",
      "  已处理 350000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:21:23] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 17 ignored\n",
      "[23:21:24] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 61 ignored\n",
      "[23:21:24] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 127 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 490000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 370000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:21:28] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:21:28] ERROR: Could not sanitize molecule ending on line 41484117\n",
      "[23:21:28] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:21:29] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[23:21:29] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 380000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:21:31] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:21:31] ERROR: Could not sanitize molecule ending on line 43160926\n",
      "[23:21:31] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:21:31] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:21:31] ERROR: Could not sanitize molecule ending on line 43161491\n",
      "[23:21:31] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:21:31] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:21:31] ERROR: Could not sanitize molecule ending on line 43357350\n",
      "[23:21:31] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 390000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "✓ 完成: 399999 分子, 压缩比: 0.08\n",
      "✓ 完成: 414273 分子, 压缩比: 0.09\n",
      "✓ 完成: 494469 分子, 压缩比: 0.06\n",
      "✓ 完成: 474912 分子, 压缩比: 0.09\n",
      "批次 9 完成:\n",
      "  进度: 25.7%\n",
      "  累计处理分子: 17,936,468\n",
      "  平均速度: 5112.2 mol/s\n",
      "  成功文件: 34\n",
      "  失败文件: 2\n",
      "\n",
      "处理批次 10/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  5.9min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D006-3-497993.sdf -> D006-3-497993_unlimited.pkl.gz\n",
      "预处理: D009-1-474760.sdf -> D009-1-474760_unlimited.pkl.gz\n",
      "预处理: D147_1_499997.sdf -> D147_1_499997_unlimited.pkl.gz\n",
      "预处理: D006-3-497993.sdf -> D006-3-497993_unlimited.pkl.gz\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:25:00] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:25:00] ERROR: Could not sanitize molecule ending on line 7249073\n",
      "[23:25:00] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 70000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:25:05] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 41 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:25:07] Explicit valence for atom # 14 N, 4, is greater than permitted\n",
      "[23:25:07] ERROR: Could not sanitize molecule ending on line 10512542\n",
      "[23:25:07] ERROR: Explicit valence for atom # 14 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:25:13] Explicit valence for atom # 34 N, 4, is greater than permitted\n",
      "[23:25:13] ERROR: Could not sanitize molecule ending on line 13223798\n",
      "[23:25:13] ERROR: Explicit valence for atom # 34 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 130000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:25:17] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 47 ignored\n",
      "[23:25:17] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[23:25:17] ERROR: Could not sanitize molecule ending on line 15205890\n",
      "[23:25:17] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:25:19] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 47 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 150000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:25:21] Explicit valence for atom # 13 O, 3, is greater than permitted\n",
      "[23:25:21] ERROR: Could not sanitize molecule ending on line 16643648\n",
      "[23:25:21] ERROR: Explicit valence for atom # 13 O, 3, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 200000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:25:32] Explicit valence for atom # 11 B, 6, is greater than permitted\n",
      "[23:25:32] ERROR: Could not sanitize molecule ending on line 18142284\n",
      "[23:25:32] ERROR: Explicit valence for atom # 11 B, 6, is greater than permitted\n",
      "[23:25:33] Explicit valence for atom # 11 B, 6, is greater than permitted\n",
      "[23:25:33] ERROR: Could not sanitize molecule ending on line 18142284\n",
      "[23:25:33] ERROR: Explicit valence for atom # 11 B, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 200000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 270000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:25:51] Explicit valence for atom # 29 N, 4, is greater than permitted\n",
      "[23:25:51] ERROR: Could not sanitize molecule ending on line 28563976\n",
      "[23:25:51] ERROR: Explicit valence for atom # 29 N, 4, is greater than permitted\n",
      "[23:25:51] Explicit valence for atom # 27 N, 4, is greater than permitted\n",
      "[23:25:51] ERROR: Could not sanitize molecule ending on line 28564369\n",
      "[23:25:51] ERROR: Explicit valence for atom # 27 N, 4, is greater than permitted\n",
      "[23:25:51] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[23:25:51] ERROR: Could not sanitize molecule ending on line 28580958\n",
      "[23:25:51] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 270000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 290000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:25:59] Explicit valence for atom # 26 N, 4, is greater than permitted\n",
      "[23:25:59] ERROR: Could not sanitize molecule ending on line 31921725\n",
      "[23:25:59] ERROR: Explicit valence for atom # 26 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 240000 个分子...\n",
      "  已处理 300000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:26:00] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:26:00] ERROR: Could not sanitize molecule ending on line 32364215\n",
      "[23:26:00] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 310000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 310000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:26:04] Explicit valence for atom # 28 N, 4, is greater than permitted\n",
      "[23:26:04] ERROR: Could not sanitize molecule ending on line 33878914\n",
      "[23:26:04] ERROR: Explicit valence for atom # 28 N, 4, is greater than permitted\n",
      "[23:26:04] Explicit valence for atom # 23 N, 4, is greater than permitted\n",
      "[23:26:04] ERROR: Could not sanitize molecule ending on line 33969362\n",
      "[23:26:04] ERROR: Explicit valence for atom # 23 N, 4, is greater than permitted\n",
      "[23:26:04] Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[23:26:04] ERROR: Could not sanitize molecule ending on line 33971395\n",
      "[23:26:04] ERROR: Explicit valence for atom # 24 N, 4, is greater than permitted\n",
      "[23:26:04] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:26:04] ERROR: Could not sanitize molecule ending on line 34063006\n",
      "[23:26:04] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 320000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 340000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:26:09] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 46 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 340000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 350000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:26:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 46 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 350000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 300000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:26:15] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:26:15] ERROR: Could not sanitize molecule ending on line 39155650\n",
      "[23:26:15] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 370000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 310000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:26:19] Explicit valence for atom # 16 N, 4, is greater than permitted\n",
      "[23:26:19] ERROR: Could not sanitize molecule ending on line 40730655\n",
      "[23:26:19] ERROR: Explicit valence for atom # 16 N, 4, is greater than permitted\n",
      "[23:26:19] Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:26:19] ERROR: Could not sanitize molecule ending on line 40938507\n",
      "[23:26:19] ERROR: Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:26:19] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:26:19] ERROR: Could not sanitize molecule ending on line 40941418\n",
      "[23:26:19] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 390000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 480000 个分子...\n",
      "  已处理 480000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 490000 个分子...\n",
      "  已处理 490000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 480000 个分子...\n",
      "  已处理 490000 个分子...\n",
      "✓ 完成: 474742 分子, 压缩比: 0.04\n",
      "✓ 完成: 499997 分子, 压缩比: 0.05\n",
      "✓ 完成: 497992 分子, 压缩比: 0.06\n",
      "✓ 完成: 497992 分子, 压缩比: 0.06\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  4.6min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "批次 10 完成:\n",
      "  进度: 28.6%\n",
      "  累计处理分子: 19,907,191\n",
      "  平均速度: 5256.2 mol/s\n",
      "  成功文件: 38\n",
      "  失败文件: 2\n",
      "  保存中间日志: /home/zly/project/search_macro/preprocessed_molecules_unlimited/preprocessing_log_unlimited_batch_10.csv\n",
      "\n",
      "处理批次 11/35 (4 个文件)\n",
      "跳过已存在文件: D009-1-474760_unlimited.pkl.gz\n",
      "预处理: D147_8_499635.sdf -> D147_8_499635_unlimited.pkl.gz\n",
      "预处理: D147_7_499971.sdf -> D147_7_499971_unlimited.pkl.gz\n",
      "预处理: D147_10_497043.sdf -> D147_10_497043_unlimited.pkl.gz\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:29:31] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 89 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:29:33] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 31 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:29:35] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 18 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:29:37] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 19 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:29:59] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 19 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:30:03] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 154 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:30:11] Explicit valence for atom # 10 Cl, 2, is greater than permitted\n",
      "[23:30:11] ERROR: Could not sanitize molecule ending on line 10202149\n",
      "[23:30:11] ERROR: Explicit valence for atom # 10 Cl, 2, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 180000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:30:29] Explicit valence for atom # 4 Br, 3, is greater than permitted\n",
      "[23:30:29] ERROR: Could not sanitize molecule ending on line 15791141\n",
      "[23:30:29] ERROR: Explicit valence for atom # 4 Br, 3, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 190000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 390000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:31:38] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 32 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 360000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 400000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:31:44] Explicit valence for atom # 3 N, 5, is greater than permitted\n",
      "[23:31:44] ERROR: Could not sanitize molecule ending on line 35065096\n",
      "[23:31:44] ERROR: Explicit valence for atom # 3 N, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 420000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 480000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 470000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:32:05] Explicit valence for atom # 1 N, 5, is greater than permitted\n",
      "[23:32:05] ERROR: Could not sanitize molecule ending on line 39953689\n",
      "[23:32:05] ERROR: Explicit valence for atom # 1 N, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 480000 个分子...\n",
      "  已处理 490000 个分子...\n",
      "  已处理 490000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 420000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:32:22] Explicit valence for atom # 18 Cl, 3, is greater than permitted\n",
      "[23:32:22] ERROR: Could not sanitize molecule ending on line 35544926\n",
      "[23:32:22] ERROR: Explicit valence for atom # 18 Cl, 3, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 430000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 450000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:32:28] Explicit valence for atom # 2 Cl, 2, is greater than permitted\n",
      "[23:32:28] ERROR: Could not sanitize molecule ending on line 37996321\n",
      "[23:32:28] ERROR: Explicit valence for atom # 2 Cl, 2, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 460000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:32:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 3 ignored\n",
      "[23:32:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 54 ignored\n",
      "[23:32:31] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 36 ignored\n",
      "[23:32:32] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 35 ignored\n",
      "[23:32:32] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 36 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 470000 个分子...\n",
      "  已处理 480000 个分子...\n",
      "  已处理 490000 个分子...\n",
      "✓ 完成: 499634 分子, 压缩比: 0.06\n",
      "✓ 完成: 499969 分子, 压缩比: 0.06\n",
      "✓ 完成: 497040 分子, 压缩比: 0.05\n",
      "批次 11 完成:\n",
      "  进度: 31.4%\n",
      "  累计处理分子: 21,403,834\n",
      "  平均速度: 5205.6 mol/s\n",
      "  成功文件: 41\n",
      "  失败文件: 3\n",
      "\n",
      "处理批次 12/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  5.4min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D003_advanced_1_500000.sdf -> D003_advanced_1_500000_unlimited.pkl.gz\n",
      "预处理: D062_part2_423385.sdf -> D062_part2_423385_unlimited.pkl.gz\n",
      "预处理: D003-6_l 460000.sdf -> D003-6_l 460000_unlimited.pkl.gz\n",
      "预处理: d001-01_400000.sdf -> d001-01_400000_unlimited.pkl.gz\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:34:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[23:34:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[23:34:49] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:34:49] ERROR: Could not sanitize molecule ending on line 307965\n",
      "[23:34:49] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:34:49] Explicit valence for atom # 0 Br, 4, is greater than permitted\n",
      "[23:34:49] ERROR: Could not sanitize molecule ending on line 579569\n",
      "[23:34:49] ERROR: Explicit valence for atom # 0 Br, 4, is greater than permitted\n",
      "[23:34:49] atom 0 has specified valence (2) smaller than the drawn valence 4.\n",
      "[23:34:50] Explicit valence for atom # 0 B, 6, is greater than permitted\n",
      "[23:34:50] ERROR: Could not sanitize molecule ending on line 717720\n",
      "[23:34:50] ERROR: Explicit valence for atom # 0 B, 6, is greater than permitted\n",
      "[23:34:50] Explicit valence for atom # 5 S, 7, is greater than permitted\n",
      "[23:34:50] ERROR: Could not sanitize molecule ending on line 763531\n",
      "[23:34:50] ERROR: Explicit valence for atom # 5 S, 7, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:34:50] Explicit valence for atom # 2 P, 6, is greater than permitted\n",
      "[23:34:50] ERROR: Could not sanitize molecule ending on line 1135819\n",
      "[23:34:50] ERROR: Explicit valence for atom # 2 P, 6, is greater than permitted\n",
      "[23:34:51] Explicit valence for atom # 1 C, 5, is greater than permitted\n",
      "[23:34:51] ERROR: Could not sanitize molecule ending on line 1328028\n",
      "[23:34:51] ERROR: Explicit valence for atom # 1 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:34:52] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 7 ignored\n",
      "[23:34:52] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 7 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:34:53] Explicit valence for atom # 3 N, 6, is greater than permitted\n",
      "[23:34:53] ERROR: Could not sanitize molecule ending on line 2617907\n",
      "[23:34:53] ERROR: Explicit valence for atom # 3 N, 6, is greater than permitted\n",
      "[23:34:54] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:34:54] ERROR: Could not sanitize molecule ending on line 2686121\n",
      "[23:34:54] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:34:54] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:34:54] ERROR: Could not sanitize molecule ending on line 2726758\n",
      "[23:34:54] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:34:54] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[23:34:54] ERROR: Could not sanitize molecule ending on line 2868404\n",
      "[23:34:54] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[23:34:54] Explicit valence for atom # 1 Cl, 8, is greater than permitted\n",
      "[23:34:54] ERROR: Could not sanitize molecule ending on line 3022324\n",
      "[23:34:54] ERROR: Explicit valence for atom # 1 Cl, 8, is greater than permitted\n",
      "[23:34:55] Explicit valence for atom # 2 Cl, 8, is greater than permitted\n",
      "[23:34:55] ERROR: Could not sanitize molecule ending on line 3106889\n",
      "[23:34:55] ERROR: Explicit valence for atom # 2 Cl, 8, is greater than permitted\n",
      "[23:34:55] Explicit valence for atom # 2 Cl, 8, is greater than permitted\n",
      "[23:34:55] ERROR: Could not sanitize molecule ending on line 3114190\n",
      "[23:34:55] ERROR: Explicit valence for atom # 2 Cl, 8, is greater than permitted\n",
      "[23:34:55] Explicit valence for atom # 1 Cl, 8, is greater than permitted\n",
      "[23:34:55] ERROR: Could not sanitize molecule ending on line 3135261\n",
      "[23:34:55] ERROR: Explicit valence for atom # 1 Cl, 8, is greater than permitted\n",
      "[23:34:55] Explicit valence for atom # 1 Cl, 8, is greater than permitted\n",
      "[23:34:55] ERROR: Could not sanitize molecule ending on line 3138862\n",
      "[23:34:55] ERROR: Explicit valence for atom # 1 Cl, 8, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:34:55] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:34:55] ERROR: Could not sanitize molecule ending on line 3464861\n",
      "[23:34:55] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:34:55] atom 0 has specified valence (7) smaller than the drawn valence 10.\n",
      "[23:34:55] Explicit valence for atom # 11 Br, 2, is greater than permitted\n",
      "[23:34:55] ERROR: Could not sanitize molecule ending on line 3508153\n",
      "[23:34:55] ERROR: Explicit valence for atom # 11 Br, 2, is greater than permitted\n",
      "[23:34:55] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:34:55] ERROR: Could not sanitize molecule ending on line 3539038\n",
      "[23:34:55] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:34:56] atom 0 has specified valence (7) smaller than the drawn valence 10.\n",
      "[23:34:56] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 8 ignored\n",
      "[23:34:56] Explicit valence for atom # 6 P, 7, is greater than permitted\n",
      "[23:34:56] ERROR: Could not sanitize molecule ending on line 3693855\n",
      "[23:34:56] ERROR: Explicit valence for atom # 6 P, 7, is greater than permitted\n",
      "[23:34:56] Explicit valence for atom # 6 P, 7, is greater than permitted\n",
      "[23:34:56] ERROR: Could not sanitize molecule ending on line 3694745\n",
      "[23:34:56] ERROR: Explicit valence for atom # 6 P, 7, is greater than permitted\n",
      "[23:34:56] atom 0 has specified valence (7) smaller than the drawn valence 10.\n",
      "[23:34:56] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 2 ignored\n",
      "[23:34:56] atom 0 has specified valence (7) smaller than the drawn valence 10.\n",
      "[23:34:56] Explicit valence for atom # 3 Br, 2, is greater than permitted\n",
      "[23:34:56] ERROR: Could not sanitize molecule ending on line 3711777\n",
      "[23:34:56] ERROR: Explicit valence for atom # 3 Br, 2, is greater than permitted\n",
      "[23:34:56] Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:34:56] ERROR: Could not sanitize molecule ending on line 3796528\n",
      "[23:34:56] ERROR: Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:34:57] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:34:57] ERROR: Could not sanitize molecule ending on line 4064156\n",
      "[23:34:57] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:34:57] Explicit valence for atom # 21 Br, 3, is greater than permitted\n",
      "[23:34:57] ERROR: Could not sanitize molecule ending on line 4217093\n",
      "[23:34:57] ERROR: Explicit valence for atom # 21 Br, 3, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:34:58] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:34:58] ERROR: Could not sanitize molecule ending on line 4649044\n",
      "[23:34:58] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:34:58] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[23:34:58] ERROR: Could not sanitize molecule ending on line 4664810\n",
      "[23:34:58] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[23:34:58] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:34:58] ERROR: Could not sanitize molecule ending on line 4717897\n",
      "[23:34:58] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:34:59] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:34:59] ERROR: Could not sanitize molecule ending on line 4979323\n",
      "[23:34:59] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:34:59] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:34:59] ERROR: Could not sanitize molecule ending on line 5314208\n",
      "[23:34:59] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:34:59] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:34:59] ERROR: Could not sanitize molecule ending on line 5315175\n",
      "[23:34:59] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:34:59] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:34:59] ERROR: Could not sanitize molecule ending on line 5315917\n",
      "[23:34:59] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:00] Explicit valence for atom # 20 H, 2, is greater than permitted\n",
      "[23:35:00] ERROR: Could not sanitize molecule ending on line 5455726\n",
      "[23:35:00] ERROR: Explicit valence for atom # 20 H, 2, is greater than permitted\n",
      "[23:35:00] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:00] ERROR: Could not sanitize molecule ending on line 5487697\n",
      "[23:35:00] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:00] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:35:00] ERROR: Could not sanitize molecule ending on line 5495600\n",
      "[23:35:00] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:02] Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[23:35:02] ERROR: Could not sanitize molecule ending on line 6397907\n",
      "[23:35:02] ERROR: Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[23:35:02] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:35:02] ERROR: Could not sanitize molecule ending on line 6468451\n",
      "[23:35:02] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:35:03] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:35:03] ERROR: Could not sanitize molecule ending on line 6726162\n",
      "[23:35:03] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:04] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:04] ERROR: Could not sanitize molecule ending on line 6959251\n",
      "[23:35:04] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:04] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:04] ERROR: Could not sanitize molecule ending on line 6972126\n",
      "[23:35:04] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:04] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:04] ERROR: Could not sanitize molecule ending on line 7000219\n",
      "[23:35:04] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:04] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:04] ERROR: Could not sanitize molecule ending on line 7025329\n",
      "[23:35:04] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:04] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:04] ERROR: Could not sanitize molecule ending on line 7029028\n",
      "[23:35:04] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:04] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:35:04] ERROR: Could not sanitize molecule ending on line 7031156\n",
      "[23:35:04] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:35:04] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:35:04] ERROR: Could not sanitize molecule ending on line 7033338\n",
      "[23:35:04] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:35:04] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:35:04] ERROR: Could not sanitize molecule ending on line 7033885\n",
      "[23:35:04] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:35:04] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:35:04] ERROR: Could not sanitize molecule ending on line 7071535\n",
      "[23:35:04] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:35:04] Explicit valence for atom # 9 N, 5, is greater than permitted\n",
      "[23:35:04] ERROR: Could not sanitize molecule ending on line 7073986\n",
      "[23:35:04] ERROR: Explicit valence for atom # 9 N, 5, is greater than permitted\n",
      "[23:35:05] Explicit valence for atom # 42 N, 4, is greater than permitted\n",
      "[23:35:05] ERROR: Could not sanitize molecule ending on line 7217420\n",
      "[23:35:05] ERROR: Explicit valence for atom # 42 N, 4, is greater than permitted\n",
      "[23:35:05] Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:35:05] ERROR: Could not sanitize molecule ending on line 7231110\n",
      "[23:35:05] ERROR: Explicit valence for atom # 9 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:05] Explicit valence for atom # 8 B, 4, is greater than permitted\n",
      "[23:35:05] ERROR: Could not sanitize molecule ending on line 7492055\n",
      "[23:35:05] ERROR: Explicit valence for atom # 8 B, 4, is greater than permitted\n",
      "[23:35:05] Explicit valence for atom # 2 B, 4, is greater than permitted\n",
      "[23:35:05] ERROR: Could not sanitize molecule ending on line 7497307\n",
      "[23:35:05] ERROR: Explicit valence for atom # 2 B, 4, is greater than permitted\n",
      "[23:35:05] Explicit valence for atom # 16 Cl, 8, is greater than permitted\n",
      "[23:35:05] ERROR: Could not sanitize molecule ending on line 7544262\n",
      "[23:35:05] ERROR: Explicit valence for atom # 16 Cl, 8, is greater than permitted\n",
      "[23:35:05] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[23:35:05] ERROR: Could not sanitize molecule ending on line 7547974\n",
      "[23:35:05] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[23:35:05] Explicit valence for atom # 14 C, 5, is greater than permitted\n",
      "[23:35:05] ERROR: Could not sanitize molecule ending on line 7548874\n",
      "[23:35:05] ERROR: Explicit valence for atom # 14 C, 5, is greater than permitted\n",
      "[23:35:05] Explicit valence for atom # 14 N, 4, is greater than permitted\n",
      "[23:35:05] ERROR: Could not sanitize molecule ending on line 7549733\n",
      "[23:35:05] ERROR: Explicit valence for atom # 14 N, 4, is greater than permitted\n",
      "[23:35:05] Explicit valence for atom # 4 C, 5, is greater than permitted\n",
      "[23:35:05] ERROR: Could not sanitize molecule ending on line 7558747\n",
      "[23:35:05] ERROR: Explicit valence for atom # 4 C, 5, is greater than permitted\n",
      "[23:35:05] Explicit valence for atom # 6 C, 5, is greater than permitted\n",
      "[23:35:05] ERROR: Could not sanitize molecule ending on line 7559155\n",
      "[23:35:05] ERROR: Explicit valence for atom # 6 C, 5, is greater than permitted\n",
      "[23:35:06] Explicit valence for atom # 8 B, 4, is greater than permitted\n",
      "[23:35:06] ERROR: Could not sanitize molecule ending on line 7628726\n",
      "[23:35:06] ERROR: Explicit valence for atom # 8 B, 4, is greater than permitted\n",
      "[23:35:06] Explicit valence for atom # 1 B, 4, is greater than permitted\n",
      "[23:35:06] ERROR: Could not sanitize molecule ending on line 7672384\n",
      "[23:35:06] ERROR: Explicit valence for atom # 1 B, 4, is greater than permitted\n",
      "[23:35:06] Explicit valence for atom # 1 B, 4, is greater than permitted\n",
      "[23:35:06] ERROR: Could not sanitize molecule ending on line 7674985\n",
      "[23:35:06] ERROR: Explicit valence for atom # 1 B, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[23:35:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:12] Explicit valence for atom # 9 N, 5, is greater than permitted\n",
      "[23:35:12] ERROR: Could not sanitize molecule ending on line 10257308\n",
      "[23:35:12] ERROR: Explicit valence for atom # 9 N, 5, is greater than permitted\n",
      "[23:35:12] Conflicting single bond directions around double bond at index 4.\n",
      "[23:35:12]   BondStereo set to STEREONONE and single bond directions set to NONE.\n",
      "[23:35:12] Explicit valence for atom # 5 Br, 2, is greater than permitted\n",
      "[23:35:12] ERROR: Could not sanitize molecule ending on line 10282916\n",
      "[23:35:12] ERROR: Explicit valence for atom # 5 Br, 2, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:13] Explicit valence for atom # 0 B, 5, is greater than permitted\n",
      "[23:35:13] ERROR: Could not sanitize molecule ending on line 10507948\n",
      "[23:35:13] ERROR: Explicit valence for atom # 0 B, 5, is greater than permitted\n",
      "[23:35:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[23:35:13] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:13] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 30\n",
      "[23:35:13] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 29\n",
      "[23:35:13] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 30\n",
      "[23:35:13] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:35:13] ERROR: Could not sanitize molecule ending on line 10874142\n",
      "[23:35:13] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:35:13] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 4\n",
      "[23:35:13] Explicit valence for atom # 13 N, 5, is greater than permitted\n",
      "[23:35:13] ERROR: Could not sanitize molecule ending on line 10902584\n",
      "[23:35:13] ERROR: Explicit valence for atom # 13 N, 5, is greater than permitted\n",
      "[23:35:14] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[23:35:14] Explicit valence for atom # 6 B, 5, is greater than permitted\n",
      "[23:35:14] ERROR: Could not sanitize molecule ending on line 11022709\n",
      "[23:35:14] ERROR: Explicit valence for atom # 6 B, 5, is greater than permitted\n",
      "[23:35:14] Explicit valence for atom # 6 B, 5, is greater than permitted\n",
      "[23:35:14] ERROR: Could not sanitize molecule ending on line 11022783\n",
      "[23:35:14] ERROR: Explicit valence for atom # 6 B, 5, is greater than permitted\n",
      "[23:35:14] Explicit valence for atom # 3 O, 3, is greater than permitted\n",
      "[23:35:14] ERROR: Could not sanitize molecule ending on line 11053997\n",
      "[23:35:14] ERROR: Explicit valence for atom # 3 O, 3, is greater than permitted\n",
      "[23:35:14] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:14] ERROR: Could not sanitize molecule ending on line 11106144\n",
      "[23:35:14] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:14] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:35:14] ERROR: Could not sanitize molecule ending on line 11159382\n",
      "[23:35:14] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:35:14] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:35:14] ERROR: Could not sanitize molecule ending on line 11241499\n",
      "[23:35:14] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:35:14] Both bonds on one end of an atropisomer are on the same side - atoms is : 1\n",
      "[23:35:14] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:35:14] ERROR: Could not sanitize molecule ending on line 11313400\n",
      "[23:35:14] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:15] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:35:15] ERROR: Could not sanitize molecule ending on line 11597023\n",
      "[23:35:15] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:35:16] Explicit valence for atom # 1 B, 4, is greater than permitted\n",
      "[23:35:16] ERROR: Could not sanitize molecule ending on line 12181770\n",
      "[23:35:16] ERROR: Explicit valence for atom # 1 B, 4, is greater than permitted\n",
      "[23:35:16] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:35:16] ERROR: Could not sanitize molecule ending on line 12187297\n",
      "[23:35:16] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:35:16] The bonds on one end of an atropisomer are both UP or both DOWN - atoms are: 6 9\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:16] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[23:35:16] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:35:16] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[23:35:16] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[23:35:17] Explicit valence for atom # 1 N, 5, is greater than permitted\n",
      "[23:35:17] ERROR: Could not sanitize molecule ending on line 12343333\n",
      "[23:35:17] ERROR: Explicit valence for atom # 1 N, 5, is greater than permitted\n",
      "[23:35:17] The 2 defining bonds for an atropisomer are co-planar - atoms are: 0 11\n",
      "[23:35:17] Explicit valence for atom # 0 P, 6, is greater than permitted\n",
      "[23:35:17] ERROR: Could not sanitize molecule ending on line 12437160\n",
      "[23:35:17] ERROR: Explicit valence for atom # 0 P, 6, is greater than permitted\n",
      "[23:35:17] Explicit valence for atom # 12 N, 5, is greater than permitted\n",
      "[23:35:17] ERROR: Could not sanitize molecule ending on line 12461125\n",
      "[23:35:17] ERROR: Explicit valence for atom # 12 N, 5, is greater than permitted\n",
      "[23:35:17] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:17] ERROR: Could not sanitize molecule ending on line 12551236\n",
      "[23:35:17] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n",
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:17] Explicit valence for atom # 11 N, 5, is greater than permitted\n",
      "[23:35:17] ERROR: Could not sanitize molecule ending on line 12655493\n",
      "[23:35:17] ERROR: Explicit valence for atom # 11 N, 5, is greater than permitted\n",
      "[23:35:17] Explicit valence for atom # 13 N, 5, is greater than permitted\n",
      "[23:35:17] ERROR: Could not sanitize molecule ending on line 12655674\n",
      "[23:35:17] ERROR: Explicit valence for atom # 13 N, 5, is greater than permitted\n",
      "[23:35:17] Explicit valence for atom # 8 N, 5, is greater than permitted\n",
      "[23:35:17] ERROR: Could not sanitize molecule ending on line 12662835\n",
      "[23:35:17] ERROR: Explicit valence for atom # 8 N, 5, is greater than permitted\n",
      "[23:35:17] Explicit valence for atom # 12 N, 5, is greater than permitted\n",
      "[23:35:17] ERROR: Could not sanitize molecule ending on line 12670219\n",
      "[23:35:17] ERROR: Explicit valence for atom # 12 N, 5, is greater than permitted\n",
      "[23:35:17] Explicit valence for atom # 15 N, 5, is greater than permitted\n",
      "[23:35:17] ERROR: Could not sanitize molecule ending on line 12670979\n",
      "[23:35:17] ERROR: Explicit valence for atom # 15 N, 5, is greater than permitted\n",
      "[23:35:17] Explicit valence for atom # 2 O, 4, is greater than permitted\n",
      "[23:35:17] ERROR: Could not sanitize molecule ending on line 12679046\n",
      "[23:35:17] ERROR: Explicit valence for atom # 2 O, 4, is greater than permitted\n",
      "[23:35:17] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 8\n",
      "[23:35:17] Explicit valence for atom # 5 P, 7, is greater than permitted\n",
      "[23:35:17] ERROR: Could not sanitize molecule ending on line 12699733\n",
      "[23:35:17] ERROR: Explicit valence for atom # 5 P, 7, is greater than permitted\n",
      "[23:35:17] Explicit valence for atom # 11 B, 5, is greater than permitted\n",
      "[23:35:17] ERROR: Could not sanitize molecule ending on line 12700225\n",
      "[23:35:17] ERROR: Explicit valence for atom # 11 B, 5, is greater than permitted\n",
      "[23:35:17] Explicit valence for atom # 10 P, 7, is greater than permitted\n",
      "[23:35:17] ERROR: Could not sanitize molecule ending on line 12700311\n",
      "[23:35:17] ERROR: Explicit valence for atom # 10 P, 7, is greater than permitted\n",
      "[23:35:17] Explicit valence for atom # 6 P, 7, is greater than permitted\n",
      "[23:35:17] ERROR: Could not sanitize molecule ending on line 12700805\n",
      "[23:35:17] ERROR: Explicit valence for atom # 6 P, 7, is greater than permitted\n",
      "[23:35:17] Explicit valence for atom # 10 P, 7, is greater than permitted\n",
      "[23:35:17] ERROR: Could not sanitize molecule ending on line 12701894\n",
      "[23:35:17] ERROR: Explicit valence for atom # 10 P, 7, is greater than permitted\n",
      "[23:35:17] Explicit valence for atom # 17 B, 5, is greater than permitted\n",
      "[23:35:17] ERROR: Could not sanitize molecule ending on line 12702255\n",
      "[23:35:17] ERROR: Explicit valence for atom # 17 B, 5, is greater than permitted\n",
      "[23:35:17] Explicit valence for atom # 9 P, 7, is greater than permitted\n",
      "[23:35:17] ERROR: Could not sanitize molecule ending on line 12703325\n",
      "[23:35:17] ERROR: Explicit valence for atom # 9 P, 7, is greater than permitted\n",
      "[23:35:17] Explicit valence for atom # 13 P, 7, is greater than permitted\n",
      "[23:35:17] ERROR: Could not sanitize molecule ending on line 12703535\n",
      "[23:35:17] ERROR: Explicit valence for atom # 13 P, 7, is greater than permitted\n",
      "[23:35:18] Explicit valence for atom # 9 N, 5, is greater than permitted\n",
      "[23:35:18] ERROR: Could not sanitize molecule ending on line 12725391\n",
      "[23:35:18] ERROR: Explicit valence for atom # 9 N, 5, is greater than permitted\n",
      "[23:35:18] Explicit valence for atom # 16 N, 5, is greater than permitted\n",
      "[23:35:18] ERROR: Could not sanitize molecule ending on line 12732157\n",
      "[23:35:18] ERROR: Explicit valence for atom # 16 N, 5, is greater than permitted\n",
      "[23:35:18] Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[23:35:18] ERROR: Could not sanitize molecule ending on line 12735223\n",
      "[23:35:18] ERROR: Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[23:35:18] Explicit valence for atom # 13 N, 5, is greater than permitted\n",
      "[23:35:18] ERROR: Could not sanitize molecule ending on line 12735947\n",
      "[23:35:18] ERROR: Explicit valence for atom # 13 N, 5, is greater than permitted\n",
      "[23:35:18] Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[23:35:18] ERROR: Could not sanitize molecule ending on line 12740125\n",
      "[23:35:18] ERROR: Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[23:35:18] Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[23:35:18] ERROR: Could not sanitize molecule ending on line 12740994\n",
      "[23:35:18] ERROR: Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[23:35:18] Explicit valence for atom # 12 N, 5, is greater than permitted\n",
      "[23:35:18] ERROR: Could not sanitize molecule ending on line 12741794\n",
      "[23:35:18] ERROR: Explicit valence for atom # 12 N, 5, is greater than permitted\n",
      "[23:35:18] Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[23:35:18] ERROR: Could not sanitize molecule ending on line 12741895\n",
      "[23:35:18] ERROR: Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[23:35:18] Explicit valence for atom # 10 N, 5, is greater than permitted\n",
      "[23:35:18] ERROR: Could not sanitize molecule ending on line 12742722\n",
      "[23:35:18] ERROR: Explicit valence for atom # 10 N, 5, is greater than permitted\n",
      "[23:35:18] Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[23:35:18] ERROR: Could not sanitize molecule ending on line 12743260\n",
      "[23:35:18] ERROR: Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[23:35:18] Explicit valence for atom # 12 N, 5, is greater than permitted\n",
      "[23:35:18] ERROR: Could not sanitize molecule ending on line 12743461\n",
      "[23:35:18] ERROR: Explicit valence for atom # 12 N, 5, is greater than permitted\n",
      "[23:35:18] Explicit valence for atom # 10 N, 5, is greater than permitted\n",
      "[23:35:18] ERROR: Could not sanitize molecule ending on line 12752729\n",
      "[23:35:18] ERROR: Explicit valence for atom # 10 N, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:18] Explicit valence for atom # 9 B, 5, is greater than permitted\n",
      "[23:35:18] ERROR: Could not sanitize molecule ending on line 12984385\n",
      "[23:35:18] ERROR: Explicit valence for atom # 9 B, 5, is greater than permitted\n",
      "[23:35:18] Explicit valence for atom # 12 N, 5, is greater than permitted\n",
      "[23:35:18] ERROR: Could not sanitize molecule ending on line 12994600\n",
      "[23:35:18] ERROR: Explicit valence for atom # 12 N, 5, is greater than permitted\n",
      "[23:35:18] Explicit valence for atom # 12 N, 5, is greater than permitted\n",
      "[23:35:18] ERROR: Could not sanitize molecule ending on line 13007143\n",
      "[23:35:18] ERROR: Explicit valence for atom # 12 N, 5, is greater than permitted\n",
      "[23:35:19] Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:35:19] ERROR: Could not sanitize molecule ending on line 13237043\n",
      "[23:35:19] ERROR: Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:35:19] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:35:19] ERROR: Could not sanitize molecule ending on line 13288923\n",
      "[23:35:19] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:35:19] Both bonds on one end of an atropisomer are on the same side - atoms is : 0\n",
      "[23:35:19] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 14\n",
      "[23:35:19] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 17\n",
      "[23:35:19] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 7\n",
      "[23:35:19] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 11\n",
      "[23:35:19] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 14\n",
      "[23:35:19] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[23:35:19] ERROR: Could not sanitize molecule ending on line 13537261\n",
      "[23:35:19] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[23:35:19] Both bonds on one end of an atropisomer are on the same side - atoms is : 3\n",
      "[23:35:19] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 9\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n",
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:20] Explicit valence for atom # 20 N, 5, is greater than permitted\n",
      "[23:35:20] ERROR: Could not sanitize molecule ending on line 13747949\n",
      "[23:35:20] ERROR: Explicit valence for atom # 20 N, 5, is greater than permitted\n",
      "[23:35:20] Explicit valence for atom # 11 N, 4, is greater than permitted\n",
      "[23:35:20] ERROR: Could not sanitize molecule ending on line 13952868\n",
      "[23:35:20] ERROR: Explicit valence for atom # 11 N, 4, is greater than permitted\n",
      "[23:35:20] Explicit valence for atom # 17 B, 4, is greater than permitted\n",
      "[23:35:20] ERROR: Could not sanitize molecule ending on line 14034114\n",
      "[23:35:20] ERROR: Explicit valence for atom # 17 B, 4, is greater than permitted\n",
      "[23:35:20] Explicit valence for atom # 0 B, 5, is greater than permitted\n",
      "[23:35:20] ERROR: Could not sanitize molecule ending on line 14041264\n",
      "[23:35:20] ERROR: Explicit valence for atom # 0 B, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n",
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:21] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:35:21] ERROR: Could not sanitize molecule ending on line 14421518\n",
      "[23:35:21] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 130000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:29] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 4 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n",
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:34] Explicit valence for atom # 16 N, 5, is greater than permitted\n",
      "[23:35:34] ERROR: Could not sanitize molecule ending on line 17011766\n",
      "[23:35:34] ERROR: Explicit valence for atom # 16 N, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 130000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:38] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:35:38] ERROR: Could not sanitize molecule ending on line 17743799\n",
      "[23:35:38] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:35:39] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 34 ignored.\n",
      "[23:35:39] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 34 ignored.\n",
      "[23:35:39] Both bonds on one end of an atropisomer are on the same side - atoms is : 40\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:39] Explicit valence for atom # 0 B, 5, is greater than permitted\n",
      "[23:35:39] ERROR: Could not sanitize molecule ending on line 18055165\n",
      "[23:35:39] ERROR: Explicit valence for atom # 0 B, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:40] Both bonds on one end of an atropisomer are on the same side - atoms is : 49\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:41] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[23:35:41] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 150000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:43] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:35:43] ERROR: Could not sanitize molecule ending on line 19563286\n",
      "[23:35:43] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:35:43] Conflicting single bond directions around double bond at index 5.\n",
      "[23:35:43]   BondStereo set to STEREONONE and single bond directions set to NONE.\n",
      "[23:35:43] Explicit valence for atom # 21 N, 5, is greater than permitted\n",
      "[23:35:43] ERROR: Could not sanitize molecule ending on line 19605692\n",
      "[23:35:43] ERROR: Explicit valence for atom # 21 N, 5, is greater than permitted\n",
      "[23:35:43] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:43] ERROR: Could not sanitize molecule ending on line 19622389\n",
      "[23:35:43] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:43] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:35:43] ERROR: Could not sanitize molecule ending on line 19635006\n",
      "[23:35:43] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:35:43] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:35:43] ERROR: Could not sanitize molecule ending on line 19688305\n",
      "[23:35:43] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:35:43] Explicit valence for atom # 6 N, 5, is greater than permitted\n",
      "[23:35:43] ERROR: Could not sanitize molecule ending on line 19744542\n",
      "[23:35:43] ERROR: Explicit valence for atom # 6 N, 5, is greater than permitted\n",
      "[23:35:43] Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[23:35:43] ERROR: Could not sanitize molecule ending on line 19760531\n",
      "[23:35:43] ERROR: Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[23:35:43] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:43] ERROR: Could not sanitize molecule ending on line 19769785\n",
      "[23:35:43] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:44] Explicit valence for atom # 19 Br, 2, is greater than permitted\n",
      "[23:35:44] ERROR: Could not sanitize molecule ending on line 19787961\n",
      "[23:35:44] ERROR: Explicit valence for atom # 19 Br, 2, is greater than permitted\n",
      "[23:35:44] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:44] ERROR: Could not sanitize molecule ending on line 19791156\n",
      "[23:35:44] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:44] Explicit valence for atom # 13 As, 7, is greater than permitted\n",
      "[23:35:44] ERROR: Could not sanitize molecule ending on line 19804166\n",
      "[23:35:44] ERROR: Explicit valence for atom # 13 As, 7, is greater than permitted\n",
      "[23:35:44] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 28\n",
      "[23:35:44] Explicit valence for atom # 17 P, 7, is greater than permitted\n",
      "[23:35:44] ERROR: Could not sanitize molecule ending on line 19808051\n",
      "[23:35:44] ERROR: Explicit valence for atom # 17 P, 7, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 170000 个分子...\n",
      "  已处理 180000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:44] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:44] ERROR: Could not sanitize molecule ending on line 19897273\n",
      "[23:35:44] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:35:44] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 33\n",
      "[23:35:44] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 22\n",
      "[23:35:44] Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[23:35:44] ERROR: Could not sanitize molecule ending on line 20061405\n",
      "[23:35:44] ERROR: Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[23:35:44] Explicit valence for atom # 23 N, 5, is greater than permitted\n",
      "[23:35:44] ERROR: Could not sanitize molecule ending on line 20063889\n",
      "[23:35:44] ERROR: Explicit valence for atom # 23 N, 5, is greater than permitted\n",
      "[23:35:44] Explicit valence for atom # 13 C, 5, is greater than permitted\n",
      "[23:35:44] ERROR: Could not sanitize molecule ending on line 20114055\n",
      "[23:35:44] ERROR: Explicit valence for atom # 13 C, 5, is greater than permitted\n",
      "[23:35:44] Explicit valence for atom # 19 N, 5, is greater than permitted\n",
      "[23:35:44] ERROR: Could not sanitize molecule ending on line 20117056\n",
      "[23:35:44] ERROR: Explicit valence for atom # 19 N, 5, is greater than permitted\n",
      "[23:35:45] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:35:45] ERROR: Could not sanitize molecule ending on line 20156626\n",
      "[23:35:45] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:35:45] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:35:45] ERROR: Could not sanitize molecule ending on line 20181195\n",
      "[23:35:45] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:35:45] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 7\n",
      "[23:35:45] Both bonds on one end of an atropisomer are on the same side - atoms is : 4\n",
      "[23:35:45] The 2 defining bonds for an atropisomer are co-planar - atoms are: 2 6\n",
      "[23:35:45] The 2 defining bonds for an atropisomer are co-planar - atoms are: 2 6\n",
      "[23:35:45] Explicit valence for atom # 5 Se, 8, is greater than permitted\n",
      "[23:35:45] ERROR: Could not sanitize molecule ending on line 20284689\n",
      "[23:35:45] ERROR: Explicit valence for atom # 5 Se, 8, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:45] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 6\n",
      "[23:35:45] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 23\n",
      "[23:35:45] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 24\n",
      "[23:35:45] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 24\n",
      "[23:35:45] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 18\n",
      "[23:35:45] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 19\n",
      "[23:35:45] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 34\n",
      "[23:35:45] Both bonds on one end of an atropisomer are on the same side - atoms is : 22\n",
      "[23:35:45] Explicit valence for atom # 5 B, 4, is greater than permitted\n",
      "[23:35:45] ERROR: Could not sanitize molecule ending on line 20453882\n",
      "[23:35:45] ERROR: Explicit valence for atom # 5 B, 4, is greater than permitted\n",
      "[23:35:45] Explicit valence for atom # 30 B, 4, is greater than permitted\n",
      "[23:35:45] ERROR: Could not sanitize molecule ending on line 20457152\n",
      "[23:35:45] ERROR: Explicit valence for atom # 30 B, 4, is greater than permitted\n",
      "[23:35:45] Explicit valence for atom # 28 B, 4, is greater than permitted\n",
      "[23:35:45] ERROR: Could not sanitize molecule ending on line 20458570\n",
      "[23:35:45] ERROR: Explicit valence for atom # 28 B, 4, is greater than permitted\n",
      "[23:35:45] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 7\n",
      "[23:35:45] Could not find a bond on one end of an atropisomer that is not co-linear - atoms are : 3\n",
      "[23:35:45] Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[23:35:45] ERROR: Could not sanitize molecule ending on line 20546643\n",
      "[23:35:45] ERROR: Explicit valence for atom # 0 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:47] Explicit valence for atom # 15 Br, 2, is greater than permitted\n",
      "[23:35:47] ERROR: Could not sanitize molecule ending on line 21006958\n",
      "[23:35:47] ERROR: Explicit valence for atom # 15 Br, 2, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:35:51] Explicit valence for atom # 0 C, 6, is greater than permitted\n",
      "[23:35:51] ERROR: Could not sanitize molecule ending on line 25272844\n",
      "[23:35:51] ERROR: Explicit valence for atom # 0 C, 6, is greater than permitted\n",
      "[23:35:51] Explicit valence for atom # 0 C, 6, is greater than permitted\n",
      "[23:35:51] ERROR: Could not sanitize molecule ending on line 25273002\n",
      "[23:35:51] ERROR: Explicit valence for atom # 0 C, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 280000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:37:35] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 17 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 280000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:37:36] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:37:36] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:37:36] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:37:36] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 240000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 290000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:37:41] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[23:37:41] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[23:37:41] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 16 ignored\n",
      "[23:37:41] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 16 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 300000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 320000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:37:51] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 17 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 260000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 350000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:38:07] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 17 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 360000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 330000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:38:31] Both bonds on one end of an atropisomer are on the same side - atoms is : 1\n",
      "[23:38:31] Both bonds on one end of an atropisomer are on the same side - atoms is : 0\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 320000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 390000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:38:53] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 26 ignored\n",
      "[23:38:53] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 29 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 370000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:38:56] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:38:56] ERROR: Could not sanitize molecule ending on line 47690111\n",
      "[23:38:56] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 480000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 380000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:38:59] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[23:38:59] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[23:38:59] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[23:38:59] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 5 ignored\n",
      "[23:38:59] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:38:59] ERROR: Could not sanitize molecule ending on line 49222855\n",
      "[23:38:59] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 490000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "✓ 完成: 460000 分子, 压缩比: 0.07\n",
      "✓ 完成: 399997 分子, 压缩比: 0.08\n",
      "✓ 完成: 499999 分子, 压缩比: 0.07\n",
      "✓ 完成: 423241 分子, 压缩比: 0.09\n",
      "批次 12 完成:\n",
      "  进度: 34.3%\n",
      "  累计处理分子: 23,187,071\n",
      "  平均速度: 5110.0 mol/s\n",
      "  成功文件: 45\n",
      "  失败文件: 3\n",
      "\n",
      "处理批次 13/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  7.1min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D003-5_l 460000.sdf -> D003-5_l 460000_unlimited.pkl.gz\n",
      "预处理: D009-3-423800.sdf -> D009-3-423800_unlimited.pkl.gz\n",
      "预处理: D009-3-423800.sdf -> D009-3-423800_unlimited.pkl.gz\n",
      "预处理: D003-4_l 460000.sdf -> D003-4_l 460000_unlimited.pkl.gz\n",
      "  已处理 10000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:41:58] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[23:41:58] ERROR: Could not sanitize molecule ending on line 2123143\n",
      "[23:41:58] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[23:41:58] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[23:41:58] ERROR: Could not sanitize molecule ending on line 2123143\n",
      "[23:41:58] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:41:59] Both bonds on one end of an atropisomer are on the same side - atoms is : 3\n",
      "[23:41:59] Both bonds on one end of an atropisomer are on the same side - atoms is : 3\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:01] Explicit valence for atom # 12 N, 5, is greater than permitted\n",
      "[23:42:01] ERROR: Could not sanitize molecule ending on line 3672610\n",
      "[23:42:01] ERROR: Explicit valence for atom # 12 N, 5, is greater than permitted\n",
      "[23:42:01] Explicit valence for atom # 12 N, 5, is greater than permitted\n",
      "[23:42:01] ERROR: Could not sanitize molecule ending on line 3672610\n",
      "[23:42:01] ERROR: Explicit valence for atom # 12 N, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:06] Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[23:42:06] ERROR: Could not sanitize molecule ending on line 6031944\n",
      "[23:42:06] ERROR: Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[23:42:06] Explicit valence for atom # 18 N, 4, is greater than permitted\n",
      "[23:42:06] ERROR: Could not sanitize molecule ending on line 6033452\n",
      "[23:42:06] ERROR: Explicit valence for atom # 18 N, 4, is greater than permitted\n",
      "[23:42:06] Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[23:42:06] ERROR: Could not sanitize molecule ending on line 6031944\n",
      "[23:42:06] ERROR: Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[23:42:06] Explicit valence for atom # 18 N, 4, is greater than permitted\n",
      "[23:42:06] ERROR: Could not sanitize molecule ending on line 6033452\n",
      "[23:42:06] ERROR: Explicit valence for atom # 18 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:07] Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:42:07] ERROR: Could not sanitize molecule ending on line 6388803\n",
      "[23:42:07] ERROR: Explicit valence for atom # 9 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:07] Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:42:07] ERROR: Could not sanitize molecule ending on line 6388803\n",
      "[23:42:07] ERROR: Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:42:07] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:42:07] ERROR: Could not sanitize molecule ending on line 6567322\n",
      "[23:42:07] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:42:07] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:42:07] ERROR: Could not sanitize molecule ending on line 6567322\n",
      "[23:42:07] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:09] Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[23:42:09] ERROR: Could not sanitize molecule ending on line 7613008\n",
      "[23:42:09] ERROR: Explicit valence for atom # 10 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:10] Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[23:42:10] ERROR: Could not sanitize molecule ending on line 7613008\n",
      "[23:42:10] ERROR: Explicit valence for atom # 10 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:14] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:42:14] ERROR: Could not sanitize molecule ending on line 9938926\n",
      "[23:42:14] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:15] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:42:15] ERROR: Could not sanitize molecule ending on line 9938926\n",
      "[23:42:15] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:26] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:42:26] ERROR: Could not sanitize molecule ending on line 14932822\n",
      "[23:42:26] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:42:26] Explicit valence for atom # 12 S, 6, is greater than permitted\n",
      "[23:42:26] ERROR: Could not sanitize molecule ending on line 15016507\n",
      "[23:42:26] ERROR: Explicit valence for atom # 12 S, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 170000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:26] Explicit valence for atom # 28 S, 6, is greater than permitted\n",
      "[23:42:26] ERROR: Could not sanitize molecule ending on line 15019750\n",
      "[23:42:26] ERROR: Explicit valence for atom # 28 S, 6, is greater than permitted\n",
      "[23:42:26] Explicit valence for atom # 23 S, 6, is greater than permitted\n",
      "[23:42:26] ERROR: Could not sanitize molecule ending on line 15022861\n",
      "[23:42:26] ERROR: Explicit valence for atom # 23 S, 6, is greater than permitted\n",
      "[23:42:26] Explicit valence for atom # 12 S, 6, is greater than permitted\n",
      "[23:42:26] ERROR: Could not sanitize molecule ending on line 15024413\n",
      "[23:42:26] ERROR: Explicit valence for atom # 12 S, 6, is greater than permitted\n",
      "[23:42:26] Explicit valence for atom # 10 S, 6, is greater than permitted\n",
      "[23:42:26] ERROR: Could not sanitize molecule ending on line 15028544\n",
      "[23:42:26] ERROR: Explicit valence for atom # 10 S, 6, is greater than permitted\n",
      "[23:42:26] Explicit valence for atom # 13 S, 6, is greater than permitted\n",
      "[23:42:26] ERROR: Could not sanitize molecule ending on line 15028763\n",
      "[23:42:26] ERROR: Explicit valence for atom # 13 S, 6, is greater than permitted\n",
      "[23:42:26] Explicit valence for atom # 24 S, 6, is greater than permitted\n",
      "[23:42:26] ERROR: Could not sanitize molecule ending on line 15029596\n",
      "[23:42:26] ERROR: Explicit valence for atom # 24 S, 6, is greater than permitted\n",
      "[23:42:26] Explicit valence for atom # 20 S, 6, is greater than permitted\n",
      "[23:42:26] ERROR: Could not sanitize molecule ending on line 15030070\n",
      "[23:42:26] ERROR: Explicit valence for atom # 20 S, 6, is greater than permitted\n",
      "[23:42:26] Explicit valence for atom # 11 S, 6, is greater than permitted\n",
      "[23:42:26] ERROR: Could not sanitize molecule ending on line 15033529\n",
      "[23:42:26] ERROR: Explicit valence for atom # 11 S, 6, is greater than permitted\n",
      "[23:42:26] Explicit valence for atom # 22 S, 6, is greater than permitted\n",
      "[23:42:26] ERROR: Could not sanitize molecule ending on line 15035462\n",
      "[23:42:26] ERROR: Explicit valence for atom # 22 S, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:27] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:42:27] ERROR: Could not sanitize molecule ending on line 14932822\n",
      "[23:42:27] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:42:27] Explicit valence for atom # 12 S, 6, is greater than permitted\n",
      "[23:42:27] ERROR: Could not sanitize molecule ending on line 15016507\n",
      "[23:42:27] ERROR: Explicit valence for atom # 12 S, 6, is greater than permitted\n",
      "[23:42:27] Explicit valence for atom # 28 S, 6, is greater than permitted\n",
      "[23:42:27] ERROR: Could not sanitize molecule ending on line 15019750\n",
      "[23:42:27] ERROR: Explicit valence for atom # 28 S, 6, is greater than permitted\n",
      "[23:42:28] Explicit valence for atom # 23 S, 6, is greater than permitted\n",
      "[23:42:28] ERROR: Could not sanitize molecule ending on line 15022861\n",
      "[23:42:28] ERROR: Explicit valence for atom # 23 S, 6, is greater than permitted\n",
      "[23:42:28] Explicit valence for atom # 12 S, 6, is greater than permitted\n",
      "[23:42:28] ERROR: Could not sanitize molecule ending on line 15024413\n",
      "[23:42:28] ERROR: Explicit valence for atom # 12 S, 6, is greater than permitted\n",
      "[23:42:28] Explicit valence for atom # 10 S, 6, is greater than permitted\n",
      "[23:42:28] ERROR: Could not sanitize molecule ending on line 15028544\n",
      "[23:42:28] ERROR: Explicit valence for atom # 10 S, 6, is greater than permitted\n",
      "[23:42:28] Explicit valence for atom # 13 S, 6, is greater than permitted\n",
      "[23:42:28] ERROR: Could not sanitize molecule ending on line 15028763\n",
      "[23:42:28] ERROR: Explicit valence for atom # 13 S, 6, is greater than permitted\n",
      "[23:42:28] Explicit valence for atom # 24 S, 6, is greater than permitted\n",
      "[23:42:28] ERROR: Could not sanitize molecule ending on line 15029596\n",
      "[23:42:28] ERROR: Explicit valence for atom # 24 S, 6, is greater than permitted\n",
      "[23:42:28] Explicit valence for atom # 20 S, 6, is greater than permitted\n",
      "[23:42:28] ERROR: Could not sanitize molecule ending on line 15030070\n",
      "[23:42:28] ERROR: Explicit valence for atom # 20 S, 6, is greater than permitted\n",
      "[23:42:28] Explicit valence for atom # 11 S, 6, is greater than permitted\n",
      "[23:42:28] ERROR: Could not sanitize molecule ending on line 15033529\n",
      "[23:42:28] ERROR: Explicit valence for atom # 11 S, 6, is greater than permitted\n",
      "[23:42:28] Explicit valence for atom # 22 S, 6, is greater than permitted\n",
      "[23:42:28] ERROR: Could not sanitize molecule ending on line 15035462\n",
      "[23:42:28] ERROR: Explicit valence for atom # 22 S, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 180000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:29] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[23:42:29] ERROR: Could not sanitize molecule ending on line 16494464\n",
      "[23:42:29] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[23:42:29] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:42:29] ERROR: Could not sanitize molecule ending on line 16496658\n",
      "[23:42:29] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 150000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:31] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[23:42:31] ERROR: Could not sanitize molecule ending on line 16494464\n",
      "[23:42:31] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[23:42:31] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:42:31] ERROR: Could not sanitize molecule ending on line 16496658\n",
      "[23:42:31] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 190000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 210000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:36] Explicit valence for atom # 4 C, 5, is greater than permitted\n",
      "[23:42:36] ERROR: Could not sanitize molecule ending on line 19686271\n",
      "[23:42:36] ERROR: Explicit valence for atom # 4 C, 5, is greater than permitted\n",
      "[23:42:36] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[23:42:36] ERROR: Could not sanitize molecule ending on line 19971220\n",
      "[23:42:36] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n",
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:37] Explicit valence for atom # 22 S, 6, is greater than permitted\n",
      "[23:42:37] ERROR: Could not sanitize molecule ending on line 20320688\n",
      "[23:42:37] ERROR: Explicit valence for atom # 22 S, 6, is greater than permitted\n",
      "[23:42:38] Explicit valence for atom # 4 C, 5, is greater than permitted\n",
      "[23:42:38] ERROR: Could not sanitize molecule ending on line 19686271\n",
      "[23:42:38] ERROR: Explicit valence for atom # 4 C, 5, is greater than permitted\n",
      "[23:42:38] Explicit valence for atom # 23 S, 6, is greater than permitted\n",
      "[23:42:38] ERROR: Could not sanitize molecule ending on line 20560038\n",
      "[23:42:38] ERROR: Explicit valence for atom # 23 S, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n",
      "  已处理 220000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:38] Explicit valence for atom # 26 O, 3, is greater than permitted\n",
      "[23:42:38] ERROR: Could not sanitize molecule ending on line 20713828\n",
      "[23:42:38] ERROR: Explicit valence for atom # 26 O, 3, is greater than permitted\n",
      "[23:42:38] Explicit valence for atom # 8 S, 6, is greater than permitted\n",
      "[23:42:38] ERROR: Could not sanitize molecule ending on line 20718384\n",
      "[23:42:38] ERROR: Explicit valence for atom # 8 S, 6, is greater than permitted\n",
      "[23:42:38] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[23:42:38] ERROR: Could not sanitize molecule ending on line 19971220\n",
      "[23:42:38] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:39] Explicit valence for atom # 22 S, 6, is greater than permitted\n",
      "[23:42:39] ERROR: Could not sanitize molecule ending on line 20320688\n",
      "[23:42:39] ERROR: Explicit valence for atom # 22 S, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 200000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:40] Explicit valence for atom # 23 S, 6, is greater than permitted\n",
      "[23:42:40] ERROR: Could not sanitize molecule ending on line 20560038\n",
      "[23:42:40] ERROR: Explicit valence for atom # 23 S, 6, is greater than permitted\n",
      "[23:42:40] Explicit valence for atom # 26 O, 3, is greater than permitted\n",
      "[23:42:40] ERROR: Could not sanitize molecule ending on line 20713828\n",
      "[23:42:40] ERROR: Explicit valence for atom # 26 O, 3, is greater than permitted\n",
      "[23:42:40] Explicit valence for atom # 8 S, 6, is greater than permitted\n",
      "[23:42:40] ERROR: Could not sanitize molecule ending on line 20718384\n",
      "[23:42:40] ERROR: Explicit valence for atom # 8 S, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 230000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 250000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:44] Explicit valence for atom # 11 S, 6, is greater than permitted\n",
      "[23:42:44] ERROR: Could not sanitize molecule ending on line 23690592\n",
      "[23:42:44] ERROR: Explicit valence for atom # 11 S, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 210000 个分子...\n",
      "  已处理 220000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:46] Explicit valence for atom # 14 N, 4, is greater than permitted\n",
      "[23:42:46] ERROR: Could not sanitize molecule ending on line 24288043\n",
      "[23:42:46] ERROR: Explicit valence for atom # 14 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 230000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:46] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:42:46] ERROR: Could not sanitize molecule ending on line 24515151\n",
      "[23:42:46] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:42:46] Explicit valence for atom # 11 S, 6, is greater than permitted\n",
      "[23:42:46] ERROR: Could not sanitize molecule ending on line 23690592\n",
      "[23:42:46] ERROR: Explicit valence for atom # 11 S, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 260000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:47] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:42:47] ERROR: Could not sanitize molecule ending on line 24783370\n",
      "[23:42:47] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 220000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:48] Explicit valence for atom # 14 N, 4, is greater than permitted\n",
      "[23:42:48] ERROR: Could not sanitize molecule ending on line 24288043\n",
      "[23:42:48] ERROR: Explicit valence for atom # 14 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 230000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:49] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:42:49] ERROR: Could not sanitize molecule ending on line 24515151\n",
      "[23:42:49] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 240000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:49] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:42:49] ERROR: Could not sanitize molecule ending on line 24783370\n",
      "[23:42:49] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 270000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 250000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:52] Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[23:42:52] ERROR: Could not sanitize molecule ending on line 26857898\n",
      "[23:42:52] ERROR: Explicit valence for atom # 10 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 280000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:53] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:42:53] ERROR: Could not sanitize molecule ending on line 27142351\n",
      "[23:42:53] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:42:53] Explicit valence for atom # 20 N, 4, is greater than permitted\n",
      "[23:42:53] ERROR: Could not sanitize molecule ending on line 27142442\n",
      "[23:42:53] ERROR: Explicit valence for atom # 20 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 240000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:53] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[23:42:53] ERROR: Could not sanitize molecule ending on line 27340152\n",
      "[23:42:53] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[23:42:53] Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:42:53] ERROR: Could not sanitize molecule ending on line 27353742\n",
      "[23:42:53] ERROR: Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:42:53] Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[23:42:53] ERROR: Could not sanitize molecule ending on line 27375986\n",
      "[23:42:53] ERROR: Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[23:42:53] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:42:53] ERROR: Could not sanitize molecule ending on line 27376719\n",
      "[23:42:53] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:42:53] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:42:53] ERROR: Could not sanitize molecule ending on line 27381343\n",
      "[23:42:53] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:42:53] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:42:53] ERROR: Could not sanitize molecule ending on line 27392902\n",
      "[23:42:53] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 250000 个分子...\n",
      "  已处理 260000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:54] Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[23:42:54] ERROR: Could not sanitize molecule ending on line 26857898\n",
      "[23:42:54] ERROR: Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[23:42:55] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:42:55] ERROR: Could not sanitize molecule ending on line 27142351\n",
      "[23:42:55] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:42:55] Explicit valence for atom # 20 N, 4, is greater than permitted\n",
      "[23:42:55] ERROR: Could not sanitize molecule ending on line 27142442\n",
      "[23:42:55] ERROR: Explicit valence for atom # 20 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 290000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:42:55] Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[23:42:55] ERROR: Could not sanitize molecule ending on line 27340152\n",
      "[23:42:55] ERROR: Explicit valence for atom # 22 N, 4, is greater than permitted\n",
      "[23:42:55] Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:42:55] ERROR: Could not sanitize molecule ending on line 27353742\n",
      "[23:42:55] ERROR: Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:42:55] Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[23:42:55] ERROR: Could not sanitize molecule ending on line 27375986\n",
      "[23:42:55] ERROR: Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[23:42:55] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:42:55] ERROR: Could not sanitize molecule ending on line 27376719\n",
      "[23:42:55] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:42:55] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:42:55] ERROR: Could not sanitize molecule ending on line 27381343\n",
      "[23:42:55] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:42:55] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:42:55] ERROR: Could not sanitize molecule ending on line 27392902\n",
      "[23:42:55] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 260000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 330000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:44:11] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:44:11] ERROR: Could not sanitize molecule ending on line 35146126\n",
      "[23:44:11] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 330000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 340000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:44:16] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:44:16] ERROR: Could not sanitize molecule ending on line 35146126\n",
      "[23:44:16] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 340000 个分子...\n",
      "  已处理 410000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:44:17] Explicit valence for atom # 20 C, 5, is greater than permitted\n",
      "[23:44:17] ERROR: Could not sanitize molecule ending on line 36069063\n",
      "[23:44:17] ERROR: Explicit valence for atom # 20 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 350000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 340000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:44:23] Explicit valence for atom # 20 C, 5, is greater than permitted\n",
      "[23:44:23] ERROR: Could not sanitize molecule ending on line 36069063\n",
      "[23:44:23] ERROR: Explicit valence for atom # 20 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 420000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 350000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:44:28] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:44:28] ERROR: Could not sanitize molecule ending on line 37884742\n",
      "[23:44:28] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 430000 个分子...\n",
      "  已处理 360000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:44:29] Explicit valence for atom # 7 O, 3, is greater than permitted\n",
      "[23:44:29] ERROR: Could not sanitize molecule ending on line 38231334\n",
      "[23:44:29] ERROR: Explicit valence for atom # 7 O, 3, is greater than permitted\n",
      "[23:44:29] Explicit valence for atom # 3 B, 4, is greater than permitted\n",
      "[23:44:29] ERROR: Could not sanitize molecule ending on line 38233054\n",
      "[23:44:29] ERROR: Explicit valence for atom # 3 B, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 390000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:44:30] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:44:30] ERROR: Could not sanitize molecule ending on line 37884742\n",
      "[23:44:30] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 360000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:44:31] Explicit valence for atom # 7 O, 3, is greater than permitted\n",
      "[23:44:31] ERROR: Could not sanitize molecule ending on line 38231334\n",
      "[23:44:31] ERROR: Explicit valence for atom # 7 O, 3, is greater than permitted\n",
      "[23:44:31] Explicit valence for atom # 3 B, 4, is greater than permitted\n",
      "[23:44:31] ERROR: Could not sanitize molecule ending on line 38233054\n",
      "[23:44:31] ERROR: Explicit valence for atom # 3 B, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 370000 个分子...\n",
      "  已处理 440000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 410000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 460000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 430000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 440000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:44:42] Explicit valence for atom # 8 O, 3, is greater than permitted\n",
      "[23:44:42] ERROR: Could not sanitize molecule ending on line 43689295\n",
      "[23:44:42] ERROR: Explicit valence for atom # 8 O, 3, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 410000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:44:44] Explicit valence for atom # 8 O, 3, is greater than permitted\n",
      "[23:44:44] ERROR: Could not sanitize molecule ending on line 43689295\n",
      "[23:44:44] ERROR: Explicit valence for atom # 8 O, 3, is greater than permitted\n",
      "[23:44:44] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 35 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 450000 个分子...\n",
      "  已处理 410000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:44:45] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 42 ignored\n",
      "[23:44:45] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 26 ignored\n",
      "[23:44:45] Explicit valence for atom # 4 N, 3, is greater than permitted\n",
      "[23:44:45] ERROR: Could not sanitize molecule ending on line 44848269\n",
      "[23:44:45] ERROR: Explicit valence for atom # 4 N, 3, is greater than permitted\n",
      "[23:44:45] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 44 ignored\n",
      "[23:44:45] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 44 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 420000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:44:45] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 35 ignored\n",
      "[23:44:46] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 42 ignored\n",
      "[23:44:46] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 26 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 460000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:44:46] Explicit valence for atom # 4 N, 3, is greater than permitted\n",
      "[23:44:46] ERROR: Could not sanitize molecule ending on line 44848269\n",
      "[23:44:46] ERROR: Explicit valence for atom # 4 N, 3, is greater than permitted\n",
      "[23:44:46] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 44 ignored\n",
      "[23:44:47] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 44 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 420000 个分子...\n",
      "✓ 完成: 423753 分子, 压缩比: 0.05\n",
      "✓ 完成: 423753 分子, 压缩比: 0.05\n",
      "✓ 完成: 460000 分子, 压缩比: 0.07\n",
      "✓ 完成: 460000 分子, 压缩比: 0.07\n",
      "批次 13 完成:\n",
      "  进度: 37.1%\n",
      "  累计处理分子: 24,954,577\n",
      "  平均速度: 5136.3 mol/s\n",
      "  成功文件: 49\n",
      "  失败文件: 3\n",
      "\n",
      "处理批次 14/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  5.3min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D147_9_491695.sdf -> D147_9_491695_unlimited.pkl.gz\n",
      "预处理: D003-7_l 360260.sdf -> D003-7_l 360260_unlimited.pkl.gz\n",
      "预处理: D008_328863.sdf -> D008_328863_unlimited.pkl.gz预处理: D008_328863.sdf -> D008_328863_unlimited.pkl.gz\n",
      "\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:47:16] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 15 ignored\n",
      "[23:47:16] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[23:47:16] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:47:16] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[23:47:16] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[23:47:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[23:47:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[23:47:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[23:47:17] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:47:23] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[23:47:23] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 60000 个分子...\n",
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:47:24] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[23:47:24] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[23:47:25] The bonds on one end of an atropisomer are both UP or both DOWN - atoms are: 2 7\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:47:25] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 21 ignored.\n",
      "[23:47:25] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 21 ignored.\n",
      "[23:47:25] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[23:47:25] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:47:26] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 11 ignored.\n",
      "[23:47:26] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 11 ignored.\n",
      "[23:47:27] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:47:27] ERROR: Could not sanitize molecule ending on line 5961802\n",
      "[23:47:27] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:47:27] The bonds on one end of an atropisomer are both UP or both DOWN - atoms are: 2 7\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n",
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:47:28] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 21 ignored.\n",
      "[23:47:28] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 21 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:47:28] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[23:47:28] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[23:47:29] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 11 ignored.\n",
      "[23:47:29] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 11 ignored.\n",
      "[23:47:30] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:47:30] ERROR: Could not sanitize molecule ending on line 5961802\n",
      "[23:47:30] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:47:35] Explicit valence for atom # 1 C, 5, is greater than permitted\n",
      "[23:47:35] ERROR: Could not sanitize molecule ending on line 8530452\n",
      "[23:47:35] ERROR: Explicit valence for atom # 1 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:47:46] Explicit valence for atom # 1 C, 5, is greater than permitted\n",
      "[23:47:46] ERROR: Could not sanitize molecule ending on line 8530452\n",
      "[23:47:46] ERROR: Explicit valence for atom # 1 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:47:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[23:47:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n",
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:47:48] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n",
      "[23:47:48] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n",
      "[23:47:48] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n",
      "[23:47:48] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n",
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:47:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[23:47:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:47:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[23:47:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:47:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n",
      "  已处理 150000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:47:54] Explicit valence for atom # 0 N, 6, is greater than permitted\n",
      "[23:47:54] ERROR: Could not sanitize molecule ending on line 11009909\n",
      "[23:47:54] ERROR: Explicit valence for atom # 0 N, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:47:54] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:47:55] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 9 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:47:55] Explicit valence for atom # 4 C, 5, is greater than permitted\n",
      "[23:47:55] ERROR: Could not sanitize molecule ending on line 13883349\n",
      "[23:47:55] ERROR: Explicit valence for atom # 4 C, 5, is greater than permitted\n",
      "[23:47:55] Both bonds on one end of an atropisomer are on the same side - atoms is : 19\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:00] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 11 ignored\n",
      "[23:48:00] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[23:48:00] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[23:48:01] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n",
      "[23:48:01] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n",
      "[23:48:01] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:48:01] ERROR: Could not sanitize molecule ending on line 15404814\n",
      "[23:48:01] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:03] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 23 ignored.\n",
      "[23:48:03] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 23 ignored.\n",
      "[23:48:03] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 16 ignored\n",
      "[23:48:03] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 16 ignored\n",
      "[23:48:03] Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:48:03] ERROR: Could not sanitize molecule ending on line 15971465\n",
      "[23:48:03] ERROR: Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:48:04] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[23:48:04] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n",
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:05] Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[23:48:05] ERROR: Could not sanitize molecule ending on line 16343356\n",
      "[23:48:05] ERROR: Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[23:48:05] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[23:48:05] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n",
      "  已处理 200000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:07] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n",
      "[23:48:07] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n",
      "[23:48:07] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n",
      "[23:48:07] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n",
      "[23:48:08] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 19 ignored.\n",
      "[23:48:08] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 19 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:10] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[23:48:10] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:48:10] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[23:48:10] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[23:48:10] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 84 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 220000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 180000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:19] Explicit valence for atom # 4 C, 5, is greater than permitted\n",
      "[23:48:19] ERROR: Could not sanitize molecule ending on line 13883349\n",
      "[23:48:19] ERROR: Explicit valence for atom # 4 C, 5, is greater than permitted\n",
      "[23:48:19] Both bonds on one end of an atropisomer are on the same side - atoms is : 19\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 250000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:23] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[23:48:23] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 260000 个分子...\n",
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:26] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[23:48:26] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[23:48:27] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n",
      "[23:48:27] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 200000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:28] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:48:28] ERROR: Could not sanitize molecule ending on line 15404814\n",
      "[23:48:28] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 270000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 200000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:31] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 23 ignored.\n",
      "[23:48:31] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 23 ignored.\n",
      "[23:48:31] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 16 ignored\n",
      "[23:48:31] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 16 ignored\n",
      "[23:48:31] Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:48:31] ERROR: Could not sanitize molecule ending on line 15971465\n",
      "[23:48:31] ERROR: Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:48:31] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[23:48:31] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 210000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:32] Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[23:48:32] ERROR: Could not sanitize molecule ending on line 16343356\n",
      "[23:48:32] ERROR: Explicit valence for atom # 0 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 280000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 150000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:34] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 48 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 220000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:35] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:48:35] ERROR: Could not sanitize molecule ending on line 24837081\n",
      "[23:48:35] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:48:35] Explicit valence for atom # 32 N, 4, is greater than permitted\n",
      "[23:48:35] ERROR: Could not sanitize molecule ending on line 24861029\n",
      "[23:48:35] ERROR: Explicit valence for atom # 32 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 220000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:36] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 19 ignored.\n",
      "[23:48:36] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 19 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 290000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:37] Explicit valence for atom # 27 N, 4, is greater than permitted\n",
      "[23:48:37] ERROR: Could not sanitize molecule ending on line 25234262\n",
      "[23:48:37] ERROR: Explicit valence for atom # 27 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 230000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 250000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:43] Explicit valence for atom # 32 N, 4, is greater than permitted\n",
      "[23:48:43] ERROR: Could not sanitize molecule ending on line 26976809\n",
      "[23:48:43] ERROR: Explicit valence for atom # 32 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 320000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 260000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:45] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:48:45] ERROR: Could not sanitize molecule ending on line 27606968\n",
      "[23:48:45] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:48:45] Explicit valence for atom # 32 N, 4, is greater than permitted\n",
      "[23:48:45] ERROR: Could not sanitize molecule ending on line 27656686\n",
      "[23:48:45] ERROR: Explicit valence for atom # 32 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 330000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:46] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[23:48:46] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[23:48:46] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[23:48:46] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 250000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 350000 个分子...\n",
      "  已处理 290000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:54] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[23:48:54] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 190000 个分子...\n",
      "  已处理 270000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:48:55] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[23:48:55] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 300000 个分子...\n",
      "  已处理 360000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 370000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 380000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 390000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 350000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:49:29] Explicit valence for atom # 20 B, 4, is greater than permitted\n",
      "[23:49:29] ERROR: Could not sanitize molecule ending on line 35871530\n",
      "[23:49:29] ERROR: Explicit valence for atom # 20 B, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 320000 个分子...\n",
      "  已处理 400000 个分子...\n",
      "  已处理 360000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:49:34] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:49:34] ERROR: Could not sanitize molecule ending on line 24837081\n",
      "[23:49:34] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:49:34] Explicit valence for atom # 32 N, 4, is greater than permitted\n",
      "[23:49:34] ERROR: Could not sanitize molecule ending on line 24861029\n",
      "[23:49:34] ERROR: Explicit valence for atom # 32 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 220000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:49:35] Explicit valence for atom # 27 N, 4, is greater than permitted\n",
      "[23:49:35] ERROR: Could not sanitize molecule ending on line 25234262\n",
      "[23:49:35] ERROR: Explicit valence for atom # 27 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 410000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 420000 个分子...\n",
      "  已处理 430000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:49:39] Explicit valence for atom # 32 N, 4, is greater than permitted\n",
      "[23:49:39] ERROR: Could not sanitize molecule ending on line 26976809\n",
      "[23:49:39] ERROR: Explicit valence for atom # 32 N, 4, is greater than permitted\n",
      "[23:49:39] Explicit valence for atom # 28 Cl, 2, is greater than permitted\n",
      "[23:49:39] ERROR: Could not sanitize molecule ending on line 32341146\n",
      "[23:49:39] ERROR: Explicit valence for atom # 28 Cl, 2, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 240000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:49:40] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:49:40] ERROR: Could not sanitize molecule ending on line 27606968\n",
      "[23:49:40] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:49:40] Explicit valence for atom # 32 N, 4, is greater than permitted\n",
      "[23:49:40] ERROR: Could not sanitize molecule ending on line 27656686\n",
      "[23:49:40] ERROR: Explicit valence for atom # 32 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 440000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:49:42] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[23:49:42] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[23:49:42] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[23:49:42] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 250000 个分子...\n",
      "  已处理 450000 个分子...\n",
      "  已处理 260000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:49:46] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[23:49:46] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 460000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 470000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 480000 个分子...\n",
      "  已处理 290000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:49:52] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 32 ignored\n",
      "[23:49:52] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 15 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 490000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "✓ 完成: 360259 分子, 压缩比: 0.07\n",
      "✓ 完成: 328851 分子, 压缩比: 0.09\n",
      "✓ 完成: 491693 分子, 压缩比: 0.06\n",
      "✓ 完成: 328851 分子, 压缩比: 0.09\n",
      "批次 14 完成:\n",
      "  进度: 40.0%\n",
      "  累计处理分子: 26,464,231\n",
      "  平均速度: 5129.8 mol/s\n",
      "  成功文件: 53\n",
      "  失败文件: 3\n",
      "\n",
      "处理批次 15/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  5.0min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D008-326210.sdf -> D008-326210_unlimited.pkl.gz\n",
      "预处理: D008-326210.sdf -> D008-326210_unlimited.pkl.gz\n",
      "预处理: D062_b_ 342222.sdf -> D062_b_ 342222_unlimited.pkl.gz\n",
      "预处理: D011_2_276425.sdf -> D011_2_276425_unlimited.pkl.gz\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:52:18] Explicit valence for atom # 8 C, 6, is greater than permitted\n",
      "[23:52:18] ERROR: Could not sanitize molecule ending on line 905994\n",
      "[23:52:18] ERROR: Explicit valence for atom # 8 C, 6, is greater than permitted\n",
      "[23:52:18] Explicit valence for atom # 0 C, 6, is greater than permitted\n",
      "[23:52:18] ERROR: Could not sanitize molecule ending on line 907523\n",
      "[23:52:18] ERROR: Explicit valence for atom # 0 C, 6, is greater than permitted\n",
      "[23:52:18] Explicit valence for atom # 6 B, 5, is greater than permitted\n",
      "[23:52:18] ERROR: Could not sanitize molecule ending on line 971874\n",
      "[23:52:18] ERROR: Explicit valence for atom # 6 B, 5, is greater than permitted\n",
      "[23:52:19] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[23:52:19] ERROR: Could not sanitize molecule ending on line 1103715\n",
      "[23:52:19] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:52:19] Explicit valence for atom # 20 O, 2, is greater than permitted\n",
      "[23:52:19] ERROR: Could not sanitize molecule ending on line 1352845\n",
      "[23:52:19] ERROR: Explicit valence for atom # 20 O, 2, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:52:23] Explicit valence for atom # 0 N, 5, is greater than permitted\n",
      "[23:52:23] ERROR: Could not sanitize molecule ending on line 2476002\n",
      "[23:52:23] ERROR: Explicit valence for atom # 0 N, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:52:28] Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[23:52:28] ERROR: Could not sanitize molecule ending on line 6197165\n",
      "[23:52:28] ERROR: Explicit valence for atom # 15 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:52:28] Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[23:52:28] ERROR: Could not sanitize molecule ending on line 6197165\n",
      "[23:52:28] ERROR: Explicit valence for atom # 15 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 60000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 70000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:52:36] Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[23:52:36] ERROR: Could not sanitize molecule ending on line 5787021\n",
      "[23:52:36] ERROR: Explicit valence for atom # 21 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:52:37] Explicit valence for atom # 12 C, 5, is greater than permitted\n",
      "[23:52:37] ERROR: Could not sanitize molecule ending on line 8636514\n",
      "[23:52:37] ERROR: Explicit valence for atom # 12 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:52:38] Explicit valence for atom # 12 C, 5, is greater than permitted\n",
      "[23:52:38] ERROR: Could not sanitize molecule ending on line 8636514\n",
      "[23:52:38] ERROR: Explicit valence for atom # 12 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:52:38] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[23:52:38] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:52:43] Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[23:52:43] ERROR: Could not sanitize molecule ending on line 7345841\n",
      "[23:52:43] ERROR: Explicit valence for atom # 15 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:52:50] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:52:50] ERROR: Could not sanitize molecule ending on line 8853765\n",
      "[23:52:50] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n",
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:52:53] Explicit valence for atom # 4 C, 5, is greater than permitted\n",
      "[23:52:53] ERROR: Could not sanitize molecule ending on line 9342499\n",
      "[23:52:53] ERROR: Explicit valence for atom # 4 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n",
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:52:54] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:52:54] ERROR: Could not sanitize molecule ending on line 9603567\n",
      "[23:52:54] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:52:55] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:52:55] ERROR: Could not sanitize molecule ending on line 9884036\n",
      "[23:52:55] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:52:56] Explicit valence for atom # 14 C, 5, is greater than permitted\n",
      "[23:52:56] ERROR: Could not sanitize molecule ending on line 13419849\n",
      "[23:52:56] ERROR: Explicit valence for atom # 14 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:52:57] Explicit valence for atom # 14 C, 5, is greater than permitted\n",
      "[23:52:57] ERROR: Could not sanitize molecule ending on line 13419849\n",
      "[23:52:57] ERROR: Explicit valence for atom # 14 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:52:59] Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:52:59] ERROR: Could not sanitize molecule ending on line 11220967\n",
      "[23:52:59] ERROR: Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[23:52:59] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[23:52:59] ERROR: Could not sanitize molecule ending on line 15128427\n",
      "[23:52:59] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[23:53:00] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:53:00] ERROR: Could not sanitize molecule ending on line 15271727\n",
      "[23:53:00] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:53:00] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[23:53:00] ERROR: Could not sanitize molecule ending on line 15128427\n",
      "[23:53:00] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:53:00] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:53:00] ERROR: Could not sanitize molecule ending on line 15271727\n",
      "[23:53:00] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n",
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:53:02] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:53:02] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:53:03] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:53:03] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:53:04] Explicit valence for atom # 22 C, 5, is greater than permitted\n",
      "[23:53:04] ERROR: Could not sanitize molecule ending on line 16566261\n",
      "[23:53:04] ERROR: Explicit valence for atom # 22 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n",
      "  已处理 150000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:53:05] Explicit valence for atom # 22 C, 5, is greater than permitted\n",
      "[23:53:05] ERROR: Could not sanitize molecule ending on line 16566261\n",
      "[23:53:05] ERROR: Explicit valence for atom # 22 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:53:09] Explicit valence for atom # 12 C, 5, is greater than permitted\n",
      "[23:53:09] ERROR: Could not sanitize molecule ending on line 13945431\n",
      "[23:53:09] ERROR: Explicit valence for atom # 12 C, 5, is greater than permitted\n",
      "[23:53:09] Explicit valence for atom # 20 C, 5, is greater than permitted\n",
      "[23:53:09] ERROR: Could not sanitize molecule ending on line 13945618\n",
      "[23:53:09] ERROR: Explicit valence for atom # 20 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 170000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:53:20] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:53:20] ERROR: Could not sanitize molecule ending on line 16536999\n",
      "[23:53:20] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:53:21] Explicit valence for atom # 4 C, 5, is greater than permitted\n",
      "[23:53:21] ERROR: Could not sanitize molecule ending on line 16780357\n",
      "[23:53:21] ERROR: Explicit valence for atom # 4 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 200000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:53:24] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:53:24] ERROR: Could not sanitize molecule ending on line 17395507\n",
      "[23:53:24] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 200000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 220000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:53:30] Explicit valence for atom # 25 N, 4, is greater than permitted\n",
      "[23:53:30] ERROR: Could not sanitize molecule ending on line 24543550\n",
      "[23:53:30] ERROR: Explicit valence for atom # 25 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 220000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:53:31] Explicit valence for atom # 25 N, 4, is greater than permitted\n",
      "[23:53:31] ERROR: Could not sanitize molecule ending on line 24543550\n",
      "[23:53:31] ERROR: Explicit valence for atom # 25 N, 4, is greater than permitted\n",
      "[23:53:31] Explicit valence for atom # 16 N, 4, is greater than permitted\n",
      "[23:53:31] ERROR: Could not sanitize molecule ending on line 24976283\n",
      "[23:53:31] ERROR: Explicit valence for atom # 16 N, 4, is greater than permitted\n",
      "[23:53:31] Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[23:53:31] ERROR: Could not sanitize molecule ending on line 24982284\n",
      "[23:53:31] ERROR: Explicit valence for atom # 13 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 210000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 220000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:53:32] Explicit valence for atom # 16 N, 4, is greater than permitted\n",
      "[23:53:32] ERROR: Could not sanitize molecule ending on line 24976283\n",
      "[23:53:32] ERROR: Explicit valence for atom # 16 N, 4, is greater than permitted\n",
      "[23:53:32] Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[23:53:32] ERROR: Could not sanitize molecule ending on line 24982284\n",
      "[23:53:32] ERROR: Explicit valence for atom # 13 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 230000 个分子...\n",
      "  已处理 240000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:53:35] Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[23:53:35] ERROR: Could not sanitize molecule ending on line 26223247\n",
      "[23:53:35] ERROR: Explicit valence for atom # 13 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 220000 个分子...\n",
      "  已处理 230000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:53:36] Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[23:53:36] ERROR: Could not sanitize molecule ending on line 26223247\n",
      "[23:53:36] ERROR: Explicit valence for atom # 13 N, 4, is greater than permitted\n",
      "[23:53:37] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:53:37] ERROR: Could not sanitize molecule ending on line 26826245\n",
      "[23:53:37] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 250000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:53:38] Explicit valence for atom # 34 N, 4, is greater than permitted\n",
      "[23:53:38] ERROR: Could not sanitize molecule ending on line 27151104\n",
      "[23:53:38] ERROR: Explicit valence for atom # 34 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 240000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:53:39] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:53:39] ERROR: Could not sanitize molecule ending on line 26826245\n",
      "[23:53:39] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 230000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:53:40] Explicit valence for atom # 34 N, 4, is greater than permitted\n",
      "[23:53:40] ERROR: Could not sanitize molecule ending on line 27151104\n",
      "[23:53:40] ERROR: Explicit valence for atom # 34 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 240000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 250000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:53:42] Explicit valence for atom # 14 N, 4, is greater than permitted\n",
      "[23:53:42] ERROR: Could not sanitize molecule ending on line 22465741\n",
      "[23:53:42] ERROR: Explicit valence for atom # 14 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 240000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 300000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 310000 个分子...\n",
      "  已处理 330000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 320000 个分子...\n",
      "  已处理 340000 个分子...\n",
      "✓ 完成: 326198 分子, 压缩比: 0.05\n",
      "✓ 完成: 326198 分子, 压缩比: 0.05\n",
      "✓ 完成: 276425 分子, 压缩比: 0.10\n",
      "✓ 完成: 342203 分子, 压缩比: 0.10\n",
      "批次 15 完成:\n",
      "  进度: 42.9%\n",
      "  累计处理分子: 27,735,255\n",
      "  平均速度: 5126.4 mol/s\n",
      "  成功文件: 57\n",
      "  失败文件: 3\n",
      "  保存中间日志: /home/zly/project/search_macro/preprocessed_molecules_unlimited/preprocessing_log_unlimited_batch_15.csv\n",
      "\n",
      "处理批次 16/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  4.2min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D003_advanced_2_295987.sdf -> D003_advanced_2_295987_unlimited.pkl.gz\n",
      "预处理: D013-294641.sdf -> D013-294641_unlimited.pkl.gz\n",
      "预处理: D011_1_299954.sdf -> D011_1_299954_unlimited.pkl.gz预处理: D058_price2_part1_257340_.sdf -> D058_price2_part1_257340__unlimited.pkl.gz\n",
      "\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:56:27] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:56:27] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[23:56:28] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 7 ignored\n",
      "[23:56:28] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 7 ignored\n",
      "[23:56:28] atom 0 has specified valence (2) smaller than the drawn valence 4.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:56:31] Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[23:56:31] ERROR: Could not sanitize molecule ending on line 1227941\n",
      "[23:56:31] ERROR: Explicit valence for atom # 0 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:56:35] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:56:35] ERROR: Could not sanitize molecule ending on line 2655301\n",
      "[23:56:35] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:56:35] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:56:35] ERROR: Could not sanitize molecule ending on line 2655404\n",
      "[23:56:35] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:56:35] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:56:35] ERROR: Could not sanitize molecule ending on line 2721964\n",
      "[23:56:35] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:56:35] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:56:35] ERROR: Could not sanitize molecule ending on line 2722085\n",
      "[23:56:35] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:56:35] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:56:35] ERROR: Could not sanitize molecule ending on line 2722494\n",
      "[23:56:35] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:56:35] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:56:35] ERROR: Could not sanitize molecule ending on line 2722848\n",
      "[23:56:35] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:56:35] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:56:35] ERROR: Could not sanitize molecule ending on line 2723375\n",
      "[23:56:35] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:56:35] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:56:35] ERROR: Could not sanitize molecule ending on line 2723478\n",
      "[23:56:35] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:56:37] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:56:37] ERROR: Could not sanitize molecule ending on line 3435620\n",
      "[23:56:37] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:56:38] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:56:38] ERROR: Could not sanitize molecule ending on line 3634846\n",
      "[23:56:38] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:56:38] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 25 ignored\n",
      "[23:56:39] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[23:56:39] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:56:40] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 31 ignored\n",
      "[23:56:40] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:56:40] ERROR: Could not sanitize molecule ending on line 4673935\n",
      "[23:56:40] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:56:41] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[23:56:41] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[23:56:41] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:56:41] ERROR: Could not sanitize molecule ending on line 4863025\n",
      "[23:56:41] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:56:42] Explicit valence for atom # 8 Br, 2, is greater than permitted\n",
      "[23:56:42] ERROR: Could not sanitize molecule ending on line 5097600\n",
      "[23:56:42] ERROR: Explicit valence for atom # 8 Br, 2, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 70000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:56:44] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[23:56:44] ERROR: Could not sanitize molecule ending on line 6925139\n",
      "[23:56:44] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n",
      "  已处理 70000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:56:45] Explicit valence for atom # 8 B, 4, is greater than permitted\n",
      "[23:56:45] ERROR: Could not sanitize molecule ending on line 6265486\n",
      "[23:56:45] ERROR: Explicit valence for atom # 8 B, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:56:46] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[23:56:46] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n",
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:56:47] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[23:56:47] ERROR: Could not sanitize molecule ending on line 6823222\n",
      "[23:56:47] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:56:59] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:56:59] ERROR: Could not sanitize molecule ending on line 10743938\n",
      "[23:56:59] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:56:59] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:56:59] ERROR: Could not sanitize molecule ending on line 10773259\n",
      "[23:56:59] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:57:00] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:57:00] ERROR: Could not sanitize molecule ending on line 11010216\n",
      "[23:57:00] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:57:00] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:57:00] ERROR: Could not sanitize molecule ending on line 11011701\n",
      "[23:57:00] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:57:00] Explicit valence for atom # 0 S, 7, is greater than permitted\n",
      "[23:57:00] ERROR: Could not sanitize molecule ending on line 11025484\n",
      "[23:57:00] ERROR: Explicit valence for atom # 0 S, 7, is greater than permitted\n",
      "[23:57:00] Explicit valence for atom # 0 P, 6, is greater than permitted\n",
      "[23:57:00] ERROR: Could not sanitize molecule ending on line 11027343\n",
      "[23:57:00] ERROR: Explicit valence for atom # 0 P, 6, is greater than permitted\n",
      "[23:57:00] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:57:00] ERROR: Could not sanitize molecule ending on line 11033281\n",
      "[23:57:00] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[23:57:00] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:57:00] ERROR: Could not sanitize molecule ending on line 11034939\n",
      "[23:57:00] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:57:00] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[23:57:00] ERROR: Could not sanitize molecule ending on line 11035716\n",
      "[23:57:00] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:57:00] Explicit valence for atom # 13 O, 3, is greater than permitted\n",
      "[23:57:00] ERROR: Could not sanitize molecule ending on line 11226750\n",
      "[23:57:00] ERROR: Explicit valence for atom # 13 O, 3, is greater than permitted\n",
      "[23:57:00] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[23:57:00] ERROR: Could not sanitize molecule ending on line 11287424\n",
      "[23:57:00] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n",
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:57:01] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[23:57:01] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[23:57:01] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[23:57:01] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:01] ERROR: Could not sanitize molecule ending on line 11554241\n",
      "[23:57:01] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:01] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:01] ERROR: Could not sanitize molecule ending on line 11604833\n",
      "[23:57:01] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:02] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:02] ERROR: Could not sanitize molecule ending on line 11807891\n",
      "[23:57:02] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:02] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:02] ERROR: Could not sanitize molecule ending on line 11811479\n",
      "[23:57:02] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:57:06] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:06] ERROR: Could not sanitize molecule ending on line 13388787\n",
      "[23:57:06] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:06] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:06] ERROR: Could not sanitize molecule ending on line 13389038\n",
      "[23:57:06] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:06] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:57:06] ERROR: Could not sanitize molecule ending on line 13495601\n",
      "[23:57:06] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[23:57:06] Explicit valence for atom # 20 N, 5, is greater than permitted\n",
      "[23:57:06] ERROR: Could not sanitize molecule ending on line 13573054\n",
      "[23:57:06] ERROR: Explicit valence for atom # 20 N, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n",
      "  已处理 170000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:57:08] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:08] ERROR: Could not sanitize molecule ending on line 14036782\n",
      "[23:57:08] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:08] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:08] ERROR: Could not sanitize molecule ending on line 14037776\n",
      "[23:57:08] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n",
      "  已处理 150000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:57:08] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:08] ERROR: Could not sanitize molecule ending on line 14311377\n",
      "[23:57:08] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:08] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[23:57:08] ERROR: Could not sanitize molecule ending on line 14355574\n",
      "[23:57:08] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 180000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:57:12] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:12] ERROR: Could not sanitize molecule ending on line 15369869\n",
      "[23:57:12] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 190000 个分子...\n",
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:57:14] Explicit valence for atom # 0 Cl, 6, is greater than permitted\n",
      "[23:57:14] ERROR: Could not sanitize molecule ending on line 15835637\n",
      "[23:57:14] ERROR: Explicit valence for atom # 0 Cl, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 170000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 180000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:57:17] Explicit valence for atom # 5 Br, 4, is greater than permitted\n",
      "[23:57:17] ERROR: Could not sanitize molecule ending on line 16971828\n",
      "[23:57:17] ERROR: Explicit valence for atom # 5 Br, 4, is greater than permitted\n",
      "[23:57:17] Explicit valence for atom # 5 Br, 4, is greater than permitted\n",
      "[23:57:17] ERROR: Could not sanitize molecule ending on line 16998788\n",
      "[23:57:17] ERROR: Explicit valence for atom # 5 Br, 4, is greater than permitted\n",
      "[23:57:17] Explicit valence for atom # 5 Br, 4, is greater than permitted\n",
      "[23:57:17] ERROR: Could not sanitize molecule ending on line 17008279\n",
      "[23:57:17] ERROR: Explicit valence for atom # 5 Br, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 210000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:57:19] Explicit valence for atom # 5 Br, 4, is greater than permitted\n",
      "[23:57:19] ERROR: Could not sanitize molecule ending on line 17341965\n",
      "[23:57:19] ERROR: Explicit valence for atom # 5 Br, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 220000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:57:21] Explicit valence for atom # 0 C, 6, is greater than permitted\n",
      "[23:57:21] ERROR: Could not sanitize molecule ending on line 18083183\n",
      "[23:57:21] ERROR: Explicit valence for atom # 0 C, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 220000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 230000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:57:24] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:24] ERROR: Could not sanitize molecule ending on line 19206114\n",
      "[23:57:24] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 200000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 250000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 220000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:57:36] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:36] ERROR: Could not sanitize molecule ending on line 22374034\n",
      "[23:57:36] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:36] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[23:57:36] ERROR: Could not sanitize molecule ending on line 22387934\n",
      "[23:57:36] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 270000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 230000 个分子...\n",
      "  已处理 280000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:57:41] Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[23:57:41] ERROR: Could not sanitize molecule ending on line 23805771\n",
      "[23:57:41] ERROR: Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[23:57:41] Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[23:57:41] ERROR: Could not sanitize molecule ending on line 23805880\n",
      "[23:57:41] ERROR: Explicit valence for atom # 0 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 280000 个分子...\n",
      "  已处理 250000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:57:41] Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[23:57:41] ERROR: Could not sanitize molecule ending on line 23889827\n",
      "[23:57:41] ERROR: Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[23:57:41] Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[23:57:41] ERROR: Could not sanitize molecule ending on line 23890329\n",
      "[23:57:41] ERROR: Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[23:57:41] Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[23:57:41] ERROR: Could not sanitize molecule ending on line 23960372\n",
      "[23:57:41] ERROR: Explicit valence for atom # 0 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 240000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:57:42] Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[23:57:42] ERROR: Could not sanitize molecule ending on line 24121596\n",
      "[23:57:42] ERROR: Explicit valence for atom # 0 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 290000 个分子...\n",
      "  已处理 290000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[23:57:45] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[23:57:45] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 250000 个分子...\n",
      "  已处理 260000 个分子...\n",
      "  已处理 270000 个分子...\n",
      "  已处理 280000 个分子...\n",
      "  已处理 290000 个分子...\n",
      "✓ 完成: 257339 分子, 压缩比: 0.09\n",
      "✓ 完成: 294587 分子, 压缩比: 0.09\n",
      "✓ 完成: 299954 分子, 压缩比: 0.09\n",
      "✓ 完成: 295986 分子, 压缩比: 0.08\n",
      "批次 16 完成:\n",
      "  进度: 45.7%\n",
      "  累计处理分子: 28,883,121\n",
      "  平均速度: 5144.6 mol/s\n",
      "  成功文件: 61\n",
      "  失败文件: 3\n",
      "\n",
      "处理批次 17/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  3.4min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D058_price2_part2_257339_.sdf -> D058_price2_part2_257339__unlimited.pkl.gz\n",
      "预处理: D021-1_1.sdf -> D021-1_1_unlimited.pkl.gz\n",
      "预处理: D147_12_253372.sdf -> D147_12_253372_unlimited.pkl.gz\n",
      "预处理: D021-1_2.sdf -> D021-1_2_unlimited.pkl.gz\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:08] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 10 ignored\n",
      "[00:00:08] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 10 ignored\n",
      "[00:00:08] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 10 ignored\n",
      "[00:00:08] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 5 ignored\n",
      "[00:00:08] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 5 ignored\n",
      "[00:00:08] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 23 ignored\n",
      "[00:00:08] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 5 ignored\n",
      "[00:00:08] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 5 ignored\n",
      "[00:00:08] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 5 ignored\n",
      "[00:00:08] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:00:08] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:00:08] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 5 ignored\n",
      "[00:00:08] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 10 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:11] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:00:11] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 60000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 81 ignored\n",
      "[00:00:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 91 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n",
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:14] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 19 ignored\n",
      "[00:00:15] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 136 ignored\n",
      "[00:00:15] Explicit valence for atom # 0 S, 7, is greater than permitted\n",
      "[00:00:15] ERROR: Could not sanitize molecule ending on line 6226639\n",
      "[00:00:15] ERROR: Explicit valence for atom # 0 S, 7, is greater than permitted\n",
      "[00:00:15] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:00:15] ERROR: Could not sanitize molecule ending on line 6118097\n",
      "[00:00:15] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:00:15] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:00:15] ERROR: Could not sanitize molecule ending on line 6118862\n",
      "[00:00:15] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:15] Explicit valence for atom # 5 C, 6, is greater than permitted\n",
      "[00:00:15] ERROR: Could not sanitize molecule ending on line 6448163\n",
      "[00:00:15] ERROR: Explicit valence for atom # 5 C, 6, is greater than permitted\n",
      "[00:00:16] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[00:00:16] ERROR: Could not sanitize molecule ending on line 6617636\n",
      "[00:00:16] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[00:00:16] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 9 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:20] Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[00:00:20] ERROR: Could not sanitize molecule ending on line 7719152\n",
      "[00:00:20] ERROR: Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[00:00:20] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:00:20] ERROR: Could not sanitize molecule ending on line 8089031\n",
      "[00:00:20] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:21] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[00:00:21] ERROR: Could not sanitize molecule ending on line 8166185\n",
      "[00:00:21] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:26] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:00:26] ERROR: Could not sanitize molecule ending on line 10079148\n",
      "[00:00:26] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:30] Explicit valence for atom # 11 N, 4, is greater than permitted\n",
      "[00:00:30] ERROR: Could not sanitize molecule ending on line 11313328\n",
      "[00:00:30] ERROR: Explicit valence for atom # 11 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13182508\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 11 ignored.\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13195404\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13200518\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13206488\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13206583\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13206850\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13206943\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13207209\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13207388\n",
      "[00:00:36] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13207486\n",
      "[00:00:36] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13207664\n",
      "[00:00:36] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13207756\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13207937\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13208037\n",
      "[00:00:36] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13208130\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13208221\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13208306\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13208397\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13208486\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13208584\n",
      "[00:00:36] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13208684\n",
      "[00:00:36] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13208778\n",
      "[00:00:36] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13208865\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13208961\n",
      "[00:00:36] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13209057\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13209260\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13209345\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13209542\n",
      "[00:00:36] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13209642\n",
      "[00:00:36] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13209723\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13209819\n",
      "[00:00:36] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13209916\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13210001\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13210088\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13210181\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13210272\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13210357\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13210444\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13210540\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13210625\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13210719\n",
      "[00:00:36] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13210806\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13210891\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13210984\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13211075\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13211169\n",
      "[00:00:36] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13211269\n",
      "[00:00:36] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13211356\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13211439\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13211536\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13211630\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13211726\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13211822\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13211909\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13212007\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13212101\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13212195\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13212291\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13212382\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13212469\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13212560\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13212652\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13212744\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13212836\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13212932\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13213023\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13213117\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13213208\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13213477\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13213566\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13213651\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13213742\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13213831\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13213918\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13214013\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13214098\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13214183\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13214279\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13214373\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13214465\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13214548\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13214642\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13214832\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13214924\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13215201\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13215293\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13215679\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13215938\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13216035\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13216131\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13216229\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13216403\n",
      "[00:00:36] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:36] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:00:36] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:36] ERROR: Could not sanitize molecule ending on line 13444479\n",
      "[00:00:36] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:00:37] Explicit valence for atom # 2 N, 5, is greater than permitted\n",
      "[00:00:37] ERROR: Could not sanitize molecule ending on line 13646733\n",
      "[00:00:37] ERROR: Explicit valence for atom # 2 N, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:37] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:00:37] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 170000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:38] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:00:38] ERROR: Could not sanitize molecule ending on line 13977355\n",
      "[00:00:38] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:00:39] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:00:39] ERROR: Could not sanitize molecule ending on line 14257650\n",
      "[00:00:39] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 170000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:40] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:40] ERROR: Could not sanitize molecule ending on line 14890505\n",
      "[00:00:40] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:42] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:00:42] ERROR: Could not sanitize molecule ending on line 15257828\n",
      "[00:00:42] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:00:42] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:00:42] ERROR: Could not sanitize molecule ending on line 15258371\n",
      "[00:00:42] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:00:42] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:00:42] ERROR: Could not sanitize molecule ending on line 15258772\n",
      "[00:00:42] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:00:42] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:00:42] ERROR: Could not sanitize molecule ending on line 15279329\n",
      "[00:00:42] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:00:42] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:00:42] ERROR: Could not sanitize molecule ending on line 15282127\n",
      "[00:00:42] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:00:42] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:00:42] ERROR: Could not sanitize molecule ending on line 15283610\n",
      "[00:00:42] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 200000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:42] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:42] ERROR: Could not sanitize molecule ending on line 15508627\n",
      "[00:00:42] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:43] Explicit valence for atom # 6 O, 3, is greater than permitted\n",
      "[00:00:43] ERROR: Could not sanitize molecule ending on line 15766268\n",
      "[00:00:43] ERROR: Explicit valence for atom # 6 O, 3, is greater than permitted\n",
      "[00:00:44] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:00:44] ERROR: Could not sanitize molecule ending on line 16133038\n",
      "[00:00:44] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 210000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 210000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:45] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:00:45] ERROR: Could not sanitize molecule ending on line 16225179\n",
      "[00:00:45] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:00:45] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:00:45] ERROR: Could not sanitize molecule ending on line 16228240\n",
      "[00:00:45] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:00:45] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:00:45] ERROR: Could not sanitize molecule ending on line 16228916\n",
      "[00:00:45] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:00:45] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:00:45] ERROR: Could not sanitize molecule ending on line 16229171\n",
      "[00:00:45] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:46] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:00:46] ERROR: Could not sanitize molecule ending on line 16682963\n",
      "[00:00:46] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 220000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 220000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:47] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 6 ignored\n",
      "[00:00:47] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 28 ignored\n",
      "[00:00:47] Explicit valence for atom # 0 C, 6, is greater than permitted\n",
      "[00:00:47] ERROR: Could not sanitize molecule ending on line 20286943\n",
      "[00:00:47] ERROR: Explicit valence for atom # 0 C, 6, is greater than permitted\n",
      "[00:00:47] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 84 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 200000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:48] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 9 ignored\n",
      "[00:00:48] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 230000 个分子...\n",
      "  已处理 220000 个分子...\n",
      "  已处理 230000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:50] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[00:00:50] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:00:50] ERROR: Could not sanitize molecule ending on line 18081560\n",
      "[00:00:50] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:00:51] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[00:00:51] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 1 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 210000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 230000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:52] Explicit valence for atom # 0 B, 6, is greater than permitted\n",
      "[00:00:52] ERROR: Could not sanitize molecule ending on line 21788673\n",
      "[00:00:52] ERROR: Explicit valence for atom # 0 B, 6, is greater than permitted\n",
      "[00:00:52] Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[00:00:52] ERROR: Could not sanitize molecule ending on line 18520251\n",
      "[00:00:52] ERROR: Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[00:00:52] Explicit valence for atom # 14 N, 4, is greater than permitted\n",
      "[00:00:52] ERROR: Could not sanitize molecule ending on line 18521177\n",
      "[00:00:52] ERROR: Explicit valence for atom # 14 N, 4, is greater than permitted\n",
      "[00:00:52] Explicit valence for atom # 21 N, 4, is greater than permitted\n",
      "[00:00:52] ERROR: Could not sanitize molecule ending on line 18664213\n",
      "[00:00:52] ERROR: Explicit valence for atom # 21 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 240000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:53] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 24 ignored\n",
      "[00:00:53] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:00:53] ERROR: Could not sanitize molecule ending on line 18850410\n",
      "[00:00:53] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:00:53] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:00:53] ERROR: Could not sanitize molecule ending on line 18886330\n",
      "[00:00:53] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:00:53] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:00:53] ERROR: Could not sanitize molecule ending on line 18886410\n",
      "[00:00:53] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:00:53] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 25 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 220000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "  已处理 230000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:56] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 129 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 250000 个分子...\n",
      "  已处理 240000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:00:58] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 53 ignored\n",
      "[00:00:58] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 39 ignored\n",
      "[00:00:59] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 51 ignored\n",
      "[00:00:59] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 98 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 250000 个分子...\n",
      "✓ 完成: 253371 分子, 压缩比: 0.07\n",
      "✓ 完成: 249885 分子, 压缩比: 0.09\n",
      "✓ 完成: 257337 分子, 压缩比: 0.09\n",
      "✓ 完成: 249988 分子, 压缩比: 0.10\n",
      "批次 17 完成:\n",
      "  进度: 48.6%\n",
      "  累计处理分子: 29,893,702\n",
      "  平均速度: 5170.6 mol/s\n",
      "  成功文件: 65\n",
      "  失败文件: 3\n",
      "\n",
      "处理批次 18/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  2.8min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D021-3_1.sdf -> D021-3_1_unlimited.pkl.gz\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:02:38] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:02:38] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:02:38] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:02:38] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D015-6-226Kcpds.sdf -> D015-6-226Kcpds_unlimited.pkl.gz\n",
      "预处理: D015-2-200Kcpds.sdf -> D015-2-200Kcpds_unlimited.pkl.gz\n",
      "预处理: D021-3_2.sdf -> D021-3_2_unlimited.pkl.gz\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:02:39] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:39] ERROR: Could not sanitize molecule ending on line 350200\n",
      "[00:02:39] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:39] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:39] ERROR: Could not sanitize molecule ending on line 350362\n",
      "[00:02:39] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:40] Explicit valence for atom # 10 C, 5, is greater than permitted\n",
      "[00:02:40] ERROR: Could not sanitize molecule ending on line 630955\n",
      "[00:02:40] ERROR: Explicit valence for atom # 10 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:02:40] Explicit valence for atom # 1 H, 3, is greater than permitted\n",
      "[00:02:40] ERROR: Could not sanitize molecule ending on line 723106\n",
      "[00:02:40] ERROR: Explicit valence for atom # 1 H, 3, is greater than permitted\n",
      "[00:02:40] Explicit valence for atom # 1 H, 3, is greater than permitted\n",
      "[00:02:40] ERROR: Could not sanitize molecule ending on line 723155\n",
      "[00:02:40] ERROR: Explicit valence for atom # 1 H, 3, is greater than permitted\n",
      "[00:02:40] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:40] ERROR: Could not sanitize molecule ending on line 723207\n",
      "[00:02:40] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:40] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:40] ERROR: Could not sanitize molecule ending on line 723264\n",
      "[00:02:40] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:40] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:40] ERROR: Could not sanitize molecule ending on line 723352\n",
      "[00:02:40] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:40] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:40] ERROR: Could not sanitize molecule ending on line 723427\n",
      "[00:02:40] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:40] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:40] ERROR: Could not sanitize molecule ending on line 723490\n",
      "[00:02:40] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:40] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:02:40] ERROR: Could not sanitize molecule ending on line 723545\n",
      "[00:02:40] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:02:40] Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[00:02:40] ERROR: Could not sanitize molecule ending on line 723601\n",
      "[00:02:40] ERROR: Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[00:02:40] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:02:40] ERROR: Could not sanitize molecule ending on line 723692\n",
      "[00:02:40] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:02:40] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:02:40] ERROR: Could not sanitize molecule ending on line 723766\n",
      "[00:02:40] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:02:40] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:40] ERROR: Could not sanitize molecule ending on line 723837\n",
      "[00:02:40] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:40] Explicit valence for atom # 10 B, 4, is greater than permitted\n",
      "[00:02:40] ERROR: Could not sanitize molecule ending on line 723922\n",
      "[00:02:40] ERROR: Explicit valence for atom # 10 B, 4, is greater than permitted\n",
      "[00:02:40] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:02:40] ERROR: Could not sanitize molecule ending on line 724013\n",
      "[00:02:40] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:02:40] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:02:40] ERROR: Could not sanitize molecule ending on line 724106\n",
      "[00:02:40] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:02:40] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:02:40] ERROR: Could not sanitize molecule ending on line 724182\n",
      "[00:02:40] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:02:41] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n",
      "[00:02:41] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:02:42] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:02:42] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:02:42] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:02:42] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:02:42] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:02:42] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n",
      "[00:02:42] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:02:42] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:02:42] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:02:43] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:02:43] ERROR: Could not sanitize molecule ending on line 1756964\n",
      "[00:02:43] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:02:45] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:02:45] ERROR: Could not sanitize molecule ending on line 2353147\n",
      "[00:02:45] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:02:45] Explicit valence for atom # 16 C, 5, is greater than permitted\n",
      "[00:02:45] ERROR: Could not sanitize molecule ending on line 2359547\n",
      "[00:02:45] ERROR: Explicit valence for atom # 16 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:02:46] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 20 ignored\n",
      "[00:02:46] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 20 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:02:47] Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[00:02:47] ERROR: Could not sanitize molecule ending on line 2956666\n",
      "[00:02:47] ERROR: Explicit valence for atom # 0 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:02:48] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:48] ERROR: Could not sanitize molecule ending on line 3346823\n",
      "[00:02:48] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:02:50] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:50] ERROR: Could not sanitize molecule ending on line 3649497\n",
      "[00:02:50] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:50] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:50] ERROR: Could not sanitize molecule ending on line 3649643\n",
      "[00:02:50] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:50] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:02:50] ERROR: Could not sanitize molecule ending on line 3710383\n",
      "[00:02:50] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:02:50] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:02:50] ERROR: Could not sanitize molecule ending on line 3711055\n",
      "[00:02:50] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:02:51] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:51] ERROR: Could not sanitize molecule ending on line 3846796\n",
      "[00:02:51] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:51] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:51] ERROR: Could not sanitize molecule ending on line 3982919\n",
      "[00:02:51] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:02:51] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:51] ERROR: Could not sanitize molecule ending on line 4104985\n",
      "[00:02:51] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:52] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:52] ERROR: Could not sanitize molecule ending on line 4243223\n",
      "[00:02:52] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:02:56] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:02:56] Both bonds on one end of an atropisomer are on the same side - atoms is : 9\n",
      "[00:02:56] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n",
      "[00:02:56] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:02:57] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:57] ERROR: Could not sanitize molecule ending on line 5363401\n",
      "[00:02:57] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:57] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:57] ERROR: Could not sanitize molecule ending on line 5363476\n",
      "[00:02:57] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:02:59] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:59] ERROR: Could not sanitize molecule ending on line 5871161\n",
      "[00:02:59] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:59] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:02:59] ERROR: Could not sanitize molecule ending on line 5900735\n",
      "[00:02:59] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:02:59] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:02:59] ERROR: Could not sanitize molecule ending on line 5900801\n",
      "[00:02:59] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:02:59] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[00:02:59] ERROR: Could not sanitize molecule ending on line 5900864\n",
      "[00:02:59] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[00:02:59] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:02:59] ERROR: Could not sanitize molecule ending on line 5900924\n",
      "[00:02:59] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:02:59] Explicit valence for atom # 20 B, 4, is greater than permitted\n",
      "[00:02:59] ERROR: Could not sanitize molecule ending on line 6690807\n",
      "[00:02:59] ERROR: Explicit valence for atom # 20 B, 4, is greater than permitted\n",
      "[00:02:59] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:02:59] ERROR: Could not sanitize molecule ending on line 5920065\n",
      "[00:02:59] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:11] Explicit valence for atom # 5 C, 5, is greater than permitted\n",
      "[00:03:11] ERROR: Could not sanitize molecule ending on line 8100861\n",
      "[00:03:11] ERROR: Explicit valence for atom # 5 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:14] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:03:14] ERROR: Could not sanitize molecule ending on line 8460828\n",
      "[00:03:14] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:03:14] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:03:14] ERROR: Could not sanitize molecule ending on line 8585095\n",
      "[00:03:14] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n",
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:16] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:03:16] ERROR: Could not sanitize molecule ending on line 8830912\n",
      "[00:03:16] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n",
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:17] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:03:17] ERROR: Could not sanitize molecule ending on line 9028039\n",
      "[00:03:17] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:03:18] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:03:18] ERROR: Could not sanitize molecule ending on line 9307048\n",
      "[00:03:18] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:20] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:03:20] ERROR: Could not sanitize molecule ending on line 9636436\n",
      "[00:03:20] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:22] Explicit valence for atom # 3 N, 5, is greater than permitted\n",
      "[00:03:22] ERROR: Could not sanitize molecule ending on line 9957335\n",
      "[00:03:22] ERROR: Explicit valence for atom # 3 N, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 130000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:25] Explicit valence for atom # 6 C, 5, is greater than permitted\n",
      "[00:03:25] ERROR: Could not sanitize molecule ending on line 10490139\n",
      "[00:03:25] ERROR: Explicit valence for atom # 6 C, 5, is greater than permitted\n",
      "[00:03:27] Explicit valence for atom # 0 S, 6, is greater than permitted\n",
      "[00:03:27] ERROR: Could not sanitize molecule ending on line 10969178\n",
      "[00:03:27] ERROR: Explicit valence for atom # 0 S, 6, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:28] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:03:28] ERROR: Could not sanitize molecule ending on line 11151670\n",
      "[00:03:28] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n",
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:29] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:03:29] ERROR: Could not sanitize molecule ending on line 11279244\n",
      "[00:03:29] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:30] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:03:30] ERROR: Could not sanitize molecule ending on line 11504775\n",
      "[00:03:30] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:03:30] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:03:30] ERROR: Could not sanitize molecule ending on line 11434126\n",
      "[00:03:30] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:03:31] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:03:31] ERROR: Could not sanitize molecule ending on line 11675865\n",
      "[00:03:31] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:32] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:03:32] ERROR: Could not sanitize molecule ending on line 11727615\n",
      "[00:03:32] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:03:32] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:03:32] ERROR: Could not sanitize molecule ending on line 11764864\n",
      "[00:03:32] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:03:32] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:03:32] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:34] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[00:03:34] ERROR: Could not sanitize molecule ending on line 12234844\n",
      "[00:03:34] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[00:03:34] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:03:34] ERROR: Could not sanitize molecule ending on line 12234914\n",
      "[00:03:34] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:03:34] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:03:34] ERROR: Could not sanitize molecule ending on line 12235437\n",
      "[00:03:34] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:03:34] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:03:34] ERROR: Could not sanitize molecule ending on line 12237367\n",
      "[00:03:34] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:37] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:03:37] ERROR: Could not sanitize molecule ending on line 12641816\n",
      "[00:03:37] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:03:37] Explicit valence for atom # 13 Cl, 3, is greater than permitted\n",
      "[00:03:37] ERROR: Could not sanitize molecule ending on line 12649952\n",
      "[00:03:37] ERROR: Explicit valence for atom # 13 Cl, 3, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 170000 个分子...\n",
      "  已处理 180000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:38] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:03:38] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:03:38] Both bonds on one end of an atropisomer are on the same side - atoms is : 2\n",
      "[00:03:38] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:03:38] Both bonds on one end of an atropisomer are on the same side - atoms is : 4\n",
      "[00:03:38] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 170000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:39] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:03:39] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:03:39] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 9 ignored\n",
      "[00:03:39] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n",
      "[00:03:39] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:03:39] Both bonds on one end of an atropisomer are on the same side - atoms is : 9\n",
      "[00:03:39] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 8 ignored\n",
      "[00:03:39] Both bonds on one end of an atropisomer are on the same side - atoms is : 9\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 170000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:41] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:03:41] ERROR: Could not sanitize molecule ending on line 13422850\n",
      "[00:03:41] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:43] Explicit valence for atom # 18 N greater than permitted\n",
      "[00:03:43] ERROR: Could not sanitize molecule ending on line 15356727\n",
      "[00:03:43] ERROR: Explicit valence for atom # 18 N greater than permitted\n",
      "[00:03:43] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:03:43] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:46] Both bonds on one end of an atropisomer are on the same side - atoms is : 4\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 190000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 200000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:49] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 15 ignored\n",
      "[00:03:49] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 15 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 220000 个分子...\n",
      "  已处理 210000 个分子...\n",
      "  已处理 210000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:51] Both bonds on one end of an atropisomer are on the same side - atoms is : 2\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 220000 个分子...\n",
      "  已处理 220000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:53] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:03:53] ERROR: Could not sanitize molecule ending on line 17056916\n",
      "[00:03:53] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 230000 个分子...\n",
      "  已处理 230000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:03:55] The 2 defining bonds for an atropisomer are co-planar - atoms are: 12 5\n",
      "[00:03:55] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 240000 个分子...\n",
      "  已处理 240000 个分子...\n",
      "✓ 完成: 200000 分子, 压缩比: 0.06\n",
      "✓ 完成: 226423 分子, 压缩比: 0.06\n",
      "✓ 完成: 249944 分子, 压缩比: 0.10\n",
      "✓ 完成: 242532 分子, 压缩比: 0.10\n",
      "批次 18 完成:\n",
      "  进度: 51.4%\n",
      "  累计处理分子: 30,812,601\n",
      "  平均速度: 5171.1 mol/s\n",
      "  成功文件: 69\n",
      "  失败文件: 3\n",
      "\n",
      "处理批次 19/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  3.0min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D015-3-200Kcpds.sdf -> D015-3-200Kcpds_unlimited.pkl.gz\n",
      "预处理: D015-4-200Kcpds.sdf -> D015-4-200Kcpds_unlimited.pkl.gz预处理: D015-5-200Kcpds.sdf -> D015-5-200Kcpds_unlimited.pkl.gz\n",
      "\n",
      "预处理: D021-2_2.sdf -> D021-2_2_unlimited.pkl.gz\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:05:44] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:05:44] ERROR: Could not sanitize molecule ending on line 2899556\n",
      "[00:05:44] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:05:44] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:05:44] ERROR: Could not sanitize molecule ending on line 2899638\n",
      "[00:05:44] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:05:45] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:05:45] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:05:45] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:05:45] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:05:45] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:05:45] ERROR: Could not sanitize molecule ending on line 3406129\n",
      "[00:05:45] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:05:45] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:05:45] ERROR: Could not sanitize molecule ending on line 3406198\n",
      "[00:05:45] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:05:45] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:05:45] ERROR: Could not sanitize molecule ending on line 3406265\n",
      "[00:05:45] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:05:45] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:05:45] ERROR: Could not sanitize molecule ending on line 3406440\n",
      "[00:05:45] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:05:57] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[00:05:57] ERROR: Could not sanitize molecule ending on line 6363710\n",
      "[00:05:57] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[00:05:57] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:05:57] ERROR: Could not sanitize molecule ending on line 6419003\n",
      "[00:05:57] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:06:00] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 13 ignored\n",
      "[00:06:00] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 13 ignored\n",
      "[00:06:00] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:06:00] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:06:04] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:06:04] ERROR: Could not sanitize molecule ending on line 8236142\n",
      "[00:06:04] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:06:04] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:06:04] ERROR: Could not sanitize molecule ending on line 8242386\n",
      "[00:06:04] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:06:04] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:06:04] ERROR: Could not sanitize molecule ending on line 8242622\n",
      "[00:06:04] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 130000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:06:08] Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[00:06:08] ERROR: Could not sanitize molecule ending on line 9364010\n",
      "[00:06:08] ERROR: Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[00:06:08] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:06:08] ERROR: Could not sanitize molecule ending on line 9399058\n",
      "[00:06:08] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:06:08] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:06:08] ERROR: Could not sanitize molecule ending on line 9400913\n",
      "[00:06:08] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:06:08] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:06:08] ERROR: Could not sanitize molecule ending on line 9402179\n",
      "[00:06:08] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:06:09] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:06:09] ERROR: Could not sanitize molecule ending on line 9405314\n",
      "[00:06:09] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:06:09] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:06:09] ERROR: Could not sanitize molecule ending on line 9405895\n",
      "[00:06:09] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:06:13] Explicit valence for atom # 1 Cl, 1, is greater than permitted\n",
      "[00:06:13] ERROR: Could not sanitize molecule ending on line 14179023\n",
      "[00:06:13] ERROR: Explicit valence for atom # 1 Cl, 1, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "✓ 完成: 200000 分子, 压缩比: 0.06\n",
      "✓ 完成: 200000 分子, 压缩比: 0.06\n",
      "✓ 完成: 199999 分子, 压缩比: 0.06\n",
      "✓ 完成: 199983 分子, 压缩比: 0.08\n",
      "批次 19 完成:\n",
      "  进度: 54.3%\n",
      "  累计处理分子: 31,612,583\n",
      "  平均速度: 5192.9 mol/s\n",
      "  成功文件: 73\n",
      "  失败文件: 3\n",
      "\n",
      "处理批次 20/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  2.2min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D021-2_1.sdf -> D021-2_1_unlimited.pkl.gz\n",
      "预处理: D058-price1_203526_.sdf -> D058-price1_203526__unlimited.pkl.gz\n",
      "预处理: D015-1-200Kcpds.sdf -> D015-1-200Kcpds_unlimited.pkl.gz\n",
      "预处理: D140-2-196625.sdf -> D140-2-196625_unlimited.pkl.gz\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 20000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:07:47] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:07:47] ERROR: Could not sanitize molecule ending on line 1171344\n",
      "[00:07:47] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:07:52] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:07:52] ERROR: Could not sanitize molecule ending on line 2854172\n",
      "[00:07:52] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:07:52] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[00:07:52] ERROR: Could not sanitize molecule ending on line 2855223\n",
      "[00:07:52] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[00:07:52] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:07:52] ERROR: Could not sanitize molecule ending on line 2855569\n",
      "[00:07:52] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:07:52] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[00:07:52] ERROR: Could not sanitize molecule ending on line 2860426\n",
      "[00:07:52] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:04] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:08:04] ERROR: Could not sanitize molecule ending on line 6169608\n",
      "[00:08:04] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:08:04] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:08:04] ERROR: Could not sanitize molecule ending on line 7317462\n",
      "[00:08:04] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:04] Explicit valence for atom # 16 C, 5, is greater than permitted\n",
      "[00:08:04] ERROR: Could not sanitize molecule ending on line 7478002\n",
      "[00:08:04] ERROR: Explicit valence for atom # 16 C, 5, is greater than permitted\n",
      "[00:08:05] Explicit valence for atom # 8 C, 5, is greater than permitted\n",
      "[00:08:05] ERROR: Could not sanitize molecule ending on line 7547964\n",
      "[00:08:05] ERROR: Explicit valence for atom # 8 C, 5, is greater than permitted\n",
      "[00:08:05] Explicit valence for atom # 1 C, 5, is greater than permitted\n",
      "[00:08:05] ERROR: Could not sanitize molecule ending on line 7551279\n",
      "[00:08:05] ERROR: Explicit valence for atom # 1 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:06] Explicit valence for atom # 0 N, 5, is greater than permitted\n",
      "[00:08:06] ERROR: Could not sanitize molecule ending on line 8386780\n",
      "[00:08:06] ERROR: Explicit valence for atom # 0 N, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:07] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:08:07] ERROR: Could not sanitize molecule ending on line 7280177\n",
      "[00:08:07] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:08:07] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:08:07] ERROR: Could not sanitize molecule ending on line 7300134\n",
      "[00:08:07] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:08:07] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:07] ERROR: Could not sanitize molecule ending on line 7361166\n",
      "[00:08:07] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:10] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:08:10] ERROR: Could not sanitize molecule ending on line 8259223\n",
      "[00:08:10] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:11] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:11] ERROR: Could not sanitize molecule ending on line 9452656\n",
      "[00:08:11] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:11] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:11] ERROR: Could not sanitize molecule ending on line 9617953\n",
      "[00:08:11] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:11] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:11] ERROR: Could not sanitize molecule ending on line 9773904\n",
      "[00:08:11] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:08:12] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n",
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:13] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:13] ERROR: Could not sanitize molecule ending on line 10217601\n",
      "[00:08:13] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:13] Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[00:08:13] ERROR: Could not sanitize molecule ending on line 11173666\n",
      "[00:08:13] ERROR: Explicit valence for atom # 9 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:13] Explicit valence for atom # 6 C, 5, is greater than permitted\n",
      "[00:08:13] ERROR: Could not sanitize molecule ending on line 11357864\n",
      "[00:08:13] ERROR: Explicit valence for atom # 6 C, 5, is greater than permitted\n",
      "[00:08:13] Explicit valence for atom # 8 C, 5, is greater than permitted\n",
      "[00:08:13] ERROR: Could not sanitize molecule ending on line 11449800\n",
      "[00:08:13] ERROR: Explicit valence for atom # 8 C, 5, is greater than permitted\n",
      "[00:08:14] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:14] ERROR: Could not sanitize molecule ending on line 10607585\n",
      "[00:08:14] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:14] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:14] ERROR: Could not sanitize molecule ending on line 9830417\n",
      "[00:08:14] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:14] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:14] ERROR: Could not sanitize molecule ending on line 9976976\n",
      "[00:08:14] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:14] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:14] ERROR: Could not sanitize molecule ending on line 9977045\n",
      "[00:08:14] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 130000 个分子...\n",
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:15] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:15] ERROR: Could not sanitize molecule ending on line 11136044\n",
      "[00:08:15] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:15] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:15] ERROR: Could not sanitize molecule ending on line 11146645\n",
      "[00:08:15] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:15] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:15] ERROR: Could not sanitize molecule ending on line 11148139\n",
      "[00:08:15] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:15] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:15] ERROR: Could not sanitize molecule ending on line 11148478\n",
      "[00:08:15] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:16] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:16] ERROR: Could not sanitize molecule ending on line 11452109\n",
      "[00:08:16] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:16] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:16] ERROR: Could not sanitize molecule ending on line 11452316\n",
      "[00:08:16] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:16] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:16] ERROR: Could not sanitize molecule ending on line 11452752\n",
      "[00:08:16] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:16] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:16] ERROR: Could not sanitize molecule ending on line 11453519\n",
      "[00:08:16] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n",
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:17] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:17] ERROR: Could not sanitize molecule ending on line 11794271\n",
      "[00:08:17] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:17] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:08:17] ERROR: Could not sanitize molecule ending on line 11808915\n",
      "[00:08:17] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n",
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:18] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:18] ERROR: Could not sanitize molecule ending on line 12247820\n",
      "[00:08:18] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:18] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:18] ERROR: Could not sanitize molecule ending on line 12287267\n",
      "[00:08:18] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n",
      "  已处理 150000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:19] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:19] ERROR: Could not sanitize molecule ending on line 11552177\n",
      "[00:08:19] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n",
      "  已处理 150000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:20] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:20] ERROR: Could not sanitize molecule ending on line 12904571\n",
      "[00:08:20] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:20] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:20] ERROR: Could not sanitize molecule ending on line 12908645\n",
      "[00:08:20] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n",
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:21] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:21] ERROR: Could not sanitize molecule ending on line 13247778\n",
      "[00:08:21] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:21] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:21] ERROR: Could not sanitize molecule ending on line 13291125\n",
      "[00:08:21] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 170000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:21] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:21] ERROR: Could not sanitize molecule ending on line 13447410\n",
      "[00:08:21] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:22] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:22] ERROR: Could not sanitize molecule ending on line 13794389\n",
      "[00:08:22] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:23] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:08:23] ERROR: Could not sanitize molecule ending on line 13865720\n",
      "[00:08:23] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 170000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:23] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:23] ERROR: Could not sanitize molecule ending on line 13959969\n",
      "[00:08:23] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:23] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:23] ERROR: Could not sanitize molecule ending on line 13960220\n",
      "[00:08:23] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:23] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:08:23] ERROR: Could not sanitize molecule ending on line 13986167\n",
      "[00:08:23] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:24] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:24] ERROR: Could not sanitize molecule ending on line 14271901\n",
      "[00:08:24] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 170000 个分子...\n",
      "  已处理 170000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:25] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:25] ERROR: Could not sanitize molecule ending on line 14442466\n",
      "[00:08:25] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:25] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:25] ERROR: Could not sanitize molecule ending on line 14618923\n",
      "[00:08:25] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:25] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:25] ERROR: Could not sanitize molecule ending on line 14632884\n",
      "[00:08:25] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:25] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:25] ERROR: Could not sanitize molecule ending on line 14634697\n",
      "[00:08:25] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:26] Explicit valence for atom # 14 O, 3, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14811341\n",
      "[00:08:26] ERROR: Explicit valence for atom # 14 O, 3, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 8 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14832912\n",
      "[00:08:26] ERROR: Explicit valence for atom # 8 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14833999\n",
      "[00:08:26] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 9 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14834770\n",
      "[00:08:26] ERROR: Explicit valence for atom # 9 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 8 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14835660\n",
      "[00:08:26] ERROR: Explicit valence for atom # 8 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 3 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14836439\n",
      "[00:08:26] ERROR: Explicit valence for atom # 3 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14836962\n",
      "[00:08:26] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14837129\n",
      "[00:08:26] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14837219\n",
      "[00:08:26] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14837524\n",
      "[00:08:26] ERROR: Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 3 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14837677\n",
      "[00:08:26] ERROR: Explicit valence for atom # 3 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14837841\n",
      "[00:08:26] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 13 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14837946\n",
      "[00:08:26] ERROR: Explicit valence for atom # 13 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14838090\n",
      "[00:08:26] ERROR: Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 3 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14838307\n",
      "[00:08:26] ERROR: Explicit valence for atom # 3 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 3 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14838398\n",
      "[00:08:26] ERROR: Explicit valence for atom # 3 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14838551\n",
      "[00:08:26] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14839425\n",
      "[00:08:26] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 9 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14839519\n",
      "[00:08:26] ERROR: Explicit valence for atom # 9 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 14839795\n",
      "[00:08:26] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:08:26] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:08:26] Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15030445\n",
      "[00:08:26] ERROR: Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15034199\n",
      "[00:08:26] ERROR: Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15034433\n",
      "[00:08:26] ERROR: Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15034579\n",
      "[00:08:26] ERROR: Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 3 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15034667\n",
      "[00:08:26] ERROR: Explicit valence for atom # 3 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15035392\n",
      "[00:08:26] ERROR: Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15035766\n",
      "[00:08:26] ERROR: Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 8 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15035870\n",
      "[00:08:26] ERROR: Explicit valence for atom # 8 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15036010\n",
      "[00:08:26] ERROR: Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 3 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15036089\n",
      "[00:08:26] ERROR: Explicit valence for atom # 3 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15036248\n",
      "[00:08:26] ERROR: Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15036403\n",
      "[00:08:26] ERROR: Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15036567\n",
      "[00:08:26] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15036641\n",
      "[00:08:26] ERROR: Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 8 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15036810\n",
      "[00:08:26] ERROR: Explicit valence for atom # 8 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 3 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15036888\n",
      "[00:08:26] ERROR: Explicit valence for atom # 3 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15037212\n",
      "[00:08:26] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 3 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15037358\n",
      "[00:08:26] ERROR: Explicit valence for atom # 3 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15037507\n",
      "[00:08:26] ERROR: Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15037603\n",
      "[00:08:26] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15037744\n",
      "[00:08:26] ERROR: Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15037979\n",
      "[00:08:26] ERROR: Explicit valence for atom # 2 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 3 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15038070\n",
      "[00:08:26] ERROR: Explicit valence for atom # 3 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15038473\n",
      "[00:08:26] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15038563\n",
      "[00:08:26] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15038726\n",
      "[00:08:26] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 8 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15039009\n",
      "[00:08:26] ERROR: Explicit valence for atom # 8 C, 5, is greater than permitted\n",
      "[00:08:26] Explicit valence for atom # 8 C, 5, is greater than permitted\n",
      "[00:08:26] ERROR: Could not sanitize molecule ending on line 15039113\n",
      "[00:08:26] ERROR: Explicit valence for atom # 8 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:27] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:27] ERROR: Could not sanitize molecule ending on line 15210307\n",
      "[00:08:27] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:27] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:27] ERROR: Could not sanitize molecule ending on line 15223153\n",
      "[00:08:27] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:27] Explicit valence for atom # 8 C, 5, is greater than permitted\n",
      "[00:08:27] ERROR: Could not sanitize molecule ending on line 15223248\n",
      "[00:08:27] ERROR: Explicit valence for atom # 8 C, 5, is greater than permitted\n",
      "[00:08:27] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:08:27] ERROR: Could not sanitize molecule ending on line 15223338\n",
      "[00:08:27] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:28] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:08:28] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:08:28] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:28] ERROR: Could not sanitize molecule ending on line 15442791\n",
      "[00:08:28] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:28] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:28] ERROR: Could not sanitize molecule ending on line 15501083\n",
      "[00:08:28] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 180000 个分子...\n",
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:28] Explicit valence for atom # 6 C, 5, is greater than permitted\n",
      "[00:08:28] ERROR: Could not sanitize molecule ending on line 15632484\n",
      "[00:08:28] ERROR: Explicit valence for atom # 6 C, 5, is greater than permitted\n",
      "[00:08:28] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:28] ERROR: Could not sanitize molecule ending on line 15670929\n",
      "[00:08:28] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:29] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:29] ERROR: Could not sanitize molecule ending on line 15751683\n",
      "[00:08:29] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:08:29] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[00:08:29] ERROR: Could not sanitize molecule ending on line 15752348\n",
      "[00:08:29] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[00:08:29] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:29] ERROR: Could not sanitize molecule ending on line 15765129\n",
      "[00:08:29] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:29] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:08:29] ERROR: Could not sanitize molecule ending on line 15911582\n",
      "[00:08:29] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:08:29] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:29] ERROR: Could not sanitize molecule ending on line 15913097\n",
      "[00:08:29] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:29] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:29] ERROR: Could not sanitize molecule ending on line 15913249\n",
      "[00:08:29] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:29] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:29] ERROR: Could not sanitize molecule ending on line 15970899\n",
      "[00:08:29] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:08:30] Explicit valence for atom # 13 O, 3, is greater than permitted\n",
      "[00:08:30] ERROR: Could not sanitize molecule ending on line 16057209\n",
      "[00:08:30] ERROR: Explicit valence for atom # 13 O, 3, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 190000 个分子...\n",
      "  已处理 200000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:08:31] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:08:31] ERROR: Could not sanitize molecule ending on line 16503936\n",
      "[00:08:31] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 190000 个分子...\n",
      "  已处理 200000 个分子...\n",
      "✓ 完成: 200000 分子, 压缩比: 0.05\n",
      "✓ 完成: 203518 分子, 压缩比: 0.08\n",
      "✓ 完成: 199986 分子, 压缩比: 0.10\n",
      "✓ 完成: 196528 分子, 压缩比: 0.09\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  2.0min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "批次 20 完成:\n",
      "  进度: 57.1%\n",
      "  累计处理分子: 32,412,615\n",
      "  平均速度: 5219.0 mol/s\n",
      "  成功文件: 77\n",
      "  失败文件: 3\n",
      "  保存中间日志: /home/zly/project/search_macro/preprocessed_molecules_unlimited/preprocessing_log_unlimited_batch_20.csv\n",
      "\n",
      "处理批次 21/35 (4 个文件)\n",
      "预处理: D140-1-173687_.sdf -> D140-1-173687__unlimited.pkl.gz\n",
      "跳过已存在文件: D058-price1_203526__unlimited.pkl.gz\n",
      "预处理: D010_sc3_171346.sdf -> D010_sc3_171346_unlimited.pkl.gz\n",
      "跳过已存在文件: D058-price1_203526__unlimited.pkl.gz\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:09:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:09:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:09:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:09:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:09:52] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[00:09:52] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:09:52] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 20 ignored\n",
      "[00:09:52] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 20 ignored\n",
      "[00:09:52] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 17 ignored\n",
      "[00:09:52] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 17 ignored\n",
      "[00:09:52] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[00:09:52] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[00:09:52] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 18 ignored\n",
      "[00:09:52] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 18 ignored\n",
      "[00:09:52] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[00:09:52] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[00:09:52] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 20 ignored\n",
      "[00:09:52] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 20 ignored\n",
      "[00:09:52] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 15 ignored\n",
      "[00:09:52] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 15 ignored\n",
      "[00:09:53] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 18 ignored\n",
      "[00:09:53] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 18 ignored\n",
      "[00:09:53] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 15 ignored\n",
      "[00:09:53] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 15 ignored\n",
      "[00:09:54] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 14 ignored\n",
      "[00:09:54] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 14 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:09:56] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 17 ignored\n",
      "[00:09:56] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 17 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:09:57] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 16 ignored\n",
      "[00:09:57] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 16 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:09:59] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 16 ignored\n",
      "[00:09:59] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 16 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 170000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:10:27] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:10:27] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:10:27] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 9 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 170000 个分子...\n",
      "✓ 完成: 173687 分子, 压缩比: 0.09\n",
      "✓ 完成: 171346 分子, 压缩比: 0.10\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  2.1min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "批次 21 完成:\n",
      "  进度: 60.0%\n",
      "  累计处理分子: 32,757,648\n",
      "  平均速度: 5169.4 mol/s\n",
      "  成功文件: 79\n",
      "  失败文件: 5\n",
      "\n",
      "处理批次 22/35 (4 个文件)\n",
      "预处理: D003_functional_191090.sdf -> D003_functional_191090_unlimited.pkl.gz\n",
      "预处理: D144_9.sdf -> D144_9_unlimited.pkl.gz\n",
      "预处理: D111_1_155191.sdf -> D111_1_155191_unlimited.pkl.gz\n",
      "预处理: D144-1.sdf -> D144-1_unlimited.pkl.gz\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:11:54] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 10 ignored\n",
      "[00:11:54] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 10 ignored\n",
      "[00:11:54] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:11:54] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:11:54] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:11:54] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:11:55] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:11:55] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:11:55] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:11:56] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:11:56] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:11:56] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:11:56] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:25] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n",
      "[00:12:25] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:25] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:12:25] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:12:25] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:12:25] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:26] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n",
      "[00:12:26] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:26] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n",
      "[00:12:26] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:27] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 10 ignored\n",
      "[00:12:27] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 10 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n",
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:28] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n",
      "[00:12:28] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:29] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n",
      "[00:12:29] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:30] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 8 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:31] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n",
      "[00:12:31] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:33] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n",
      "[00:12:33] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:37] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:12:37] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n",
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:38] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:12:38] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:12:38] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:12:38] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n",
      "  已处理 70000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:41] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:12:41] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n",
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:43] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[00:12:43] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:43] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[00:12:43] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[00:12:43] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[00:12:43] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:12:43] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 8 ignored\n",
      "[00:12:44] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[00:12:44] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n",
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:45] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:12:45] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[00:12:45] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[00:12:45] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:12:45] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:12:45] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:12:45] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:12:45] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[00:12:45] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[00:12:45] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[00:12:45] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[00:12:46] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[00:12:46] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:12:47] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:12:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:12:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n",
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:48] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:12:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:51] The 2 defining bonds for an atropisomer are co-planar - atoms are: 14 7\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n",
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:51] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n",
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:53] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:55] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[00:12:55] The 2 defining bonds for an atropisomer are co-planar - atoms are: 14 5\n",
      "[00:12:55] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:12:55] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 150000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:12:58] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n",
      "[00:12:58] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 10 ignored\n",
      "[00:12:58] The 2 defining bonds for an atropisomer are co-planar - atoms are: 15 5\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:13:00] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[00:13:00] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:13:00] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:13:01] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 14 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:13:02] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[00:13:02] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:13:02] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:13:02] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:13:02] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[00:13:02] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:13:02] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:13:03] The 2 defining bonds for an atropisomer are co-planar - atoms are: 14 5\n",
      "[00:13:03] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[00:13:04] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 170000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:13:10] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 35 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 190000 个分子...\n",
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:13:11] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 190000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:13:13] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:13:13] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:13:13] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:13:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:13:15] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 8 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:13:25] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 20 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 170000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "✓ 完成: 199998 分子, 压缩比: 0.05\n",
      "✓ 完成: 199998 分子, 压缩比: 0.05\n",
      "✓ 完成: 191090 分子, 压缩比: 0.07\n",
      "✓ 完成: 155191 分子, 压缩比: 0.10\n",
      "批次 22 完成:\n",
      "  进度: 62.9%\n",
      "  累计处理分子: 33,503,925\n",
      "  平均速度: 5157.5 mol/s\n",
      "  成功文件: 83\n",
      "  失败文件: 5\n",
      "\n",
      "处理批次 23/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  2.7min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D144_4.sdf -> D144_4_unlimited.pkl.gz\n",
      "预处理: D144_3.sdf -> D144_3_unlimited.pkl.gz\n",
      "预处理: D144_10.sdf -> D144_10_unlimited.pkl.gz预处理: D144_11.sdf -> D144_11_unlimited.pkl.gz\n",
      "\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
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      "  已处理 70000 个分子...\n",
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      "  已处理 80000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "✓ 完成: 199998 分子, 压缩比: 0.04\n",
      "✓ 完成: 199998 分子, 压缩比: 0.04\n",
      "✓ 完成: 199998 分子, 压缩比: 0.05\n",
      "✓ 完成: 199998 分子, 压缩比: 0.05\n",
      "批次 23 完成:\n",
      "  进度: 65.7%\n",
      "  累计处理分子: 34,303,917\n",
      "  平均速度: 5213.2 mol/s\n",
      "  成功文件: 87\n",
      "  失败文件: 5\n",
      "\n",
      "处理批次 24/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  1.4min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D144_2.sdf -> D144_2_unlimited.pkl.gz\n",
      "预处理: D144_8.sdf -> D144_8_unlimited.pkl.gz\n",
      "预处理: D144_6.sdf -> D144_6_unlimited.pkl.gz\n",
      "预处理: D144_5.sdf -> D144_5_unlimited.pkl.gz\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
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      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
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      "  已处理 30000 个分子...\n",
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      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 50000 个分子...\n",
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      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 130000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 140000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 150000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 160000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 170000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 180000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "  已处理 190000 个分子...\n",
      "✓ 完成: 199998 分子, 压缩比: 0.03\n",
      "✓ 完成: 199998 分子, 压缩比: 0.04\n",
      "✓ 完成: 199998 分子, 压缩比: 0.04\n",
      "✓ 完成: 199998 分子, 压缩比: 0.04\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  1.3min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "批次 24 完成:\n",
      "  进度: 68.6%\n",
      "  累计处理分子: 35,103,909\n",
      "  平均速度: 5274.0 mol/s\n",
      "  成功文件: 91\n",
      "  失败文件: 5\n",
      "\n",
      "处理批次 25/35 (4 个文件)\n",
      "预处理: D062_a_ 166865.sdf -> D062_a_ 166865_unlimited.pkl.gz\n",
      "预处理: D144_7.sdf -> D144_7_unlimited.pkl.gz\n",
      "预处理: D111_2_155869.sdf -> D111_2_155869_unlimited.pkl.gz\n",
      "预处理: D010_sc1_137451.sdf -> D010_sc1_137451_unlimited.pkl.gz\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:13] Both bonds on one end of an atropisomer are on the same side - atoms is : 3\n",
      "[00:17:13] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:17:13] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:13] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[00:17:13] Both bonds on one end of an atropisomer are on the same side - atoms is : 9\n",
      "[00:17:14] Both bonds on one end of an atropisomer are on the same side - atoms is : 4\n",
      "[00:17:14] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n",
      "[00:17:14] Both bonds on one end of an atropisomer are on the same side - atoms is : 5\n",
      "[00:17:14] Explicit valence for atom # 37 Cl, 8, is greater than permitted\n",
      "[00:17:14] ERROR: Could not sanitize molecule ending on line 534963\n",
      "[00:17:14] ERROR: Explicit valence for atom # 37 Cl, 8, is greater than permitted\n",
      "[00:17:14] Both bonds on one end of an atropisomer are on the same side - atoms is : 1\n",
      "[00:17:14] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[00:17:14] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[00:17:14] Both bonds on one end of an atropisomer are on the same side - atoms is : 10\n",
      "[00:17:14] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:17:14] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:15] Both bonds on one end of an atropisomer are on the same side - atoms is : 11\n",
      "[00:17:15] Both bonds on one end of an atropisomer are on the same side - atoms is : 11\n",
      "[00:17:15] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:15] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:15] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:15] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:16] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 7 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:16] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n",
      "[00:17:16] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:16] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:16] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n",
      "[00:17:16] Explicit valence for atom # 39 N, 4, is greater than permitted\n",
      "[00:17:16] ERROR: Could not sanitize molecule ending on line 1180116\n",
      "[00:17:16] ERROR: Explicit valence for atom # 39 N, 4, is greater than permitted\n",
      "[00:17:16] Explicit valence for atom # 42 N, 4, is greater than permitted\n",
      "[00:17:16] ERROR: Could not sanitize molecule ending on line 1180434\n",
      "[00:17:16] ERROR: Explicit valence for atom # 42 N, 4, is greater than permitted\n",
      "[00:17:16] Both bonds on one end of an atropisomer are on the same side - atoms is : 4\n",
      "[00:17:16] Both bonds on one end of an atropisomer are on the same side - atoms is : 10\n",
      "[00:17:16] Both bonds on one end of an atropisomer are on the same side - atoms is : 10\n",
      "[00:17:16] Both bonds on one end of an atropisomer are on the same side - atoms is : 11\n",
      "[00:17:16] Both bonds on one end of an atropisomer are on the same side - atoms is : 5\n",
      "[00:17:16] Both bonds on one end of an atropisomer are on the same side - atoms is : 3\n",
      "[00:17:17] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:17] Both bonds on one end of an atropisomer are on the same side - atoms is : 13\n",
      "[00:17:17] Both bonds on one end of an atropisomer are on the same side - atoms is : 3\n",
      "[00:17:17] Both bonds on one end of an atropisomer are on the same side - atoms is : 4\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:17] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[00:17:17] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[00:17:17] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:17] Both bonds on one end of an atropisomer are on the same side - atoms is : 3\n",
      "[00:17:17] Both bonds on one end of an atropisomer are on the same side - atoms is : 3\n",
      "[00:17:18] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[00:17:18] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 5 ignored\n",
      "[00:17:18] Both bonds on one end of an atropisomer are on the same side - atoms is : 11\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:18] Both bonds on one end of an atropisomer are on the same side - atoms is : 4\n",
      "[00:17:18] Both bonds on one end of an atropisomer are on the same side - atoms is : 13\n",
      "[00:17:18] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 20 ignored\n",
      "[00:17:18] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 20 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:18] Both bonds on one end of an atropisomer are on the same side - atoms is : 2\n",
      "[00:17:19] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 15 ignored\n",
      "[00:17:19] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 15 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:19] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:20] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:20] Both bonds on one end of an atropisomer are on the same side - atoms is : 2\n",
      "[00:17:21] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:17:21] ERROR: Could not sanitize molecule ending on line 2801836\n",
      "[00:17:21] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:17:21] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:17:21] ERROR: Could not sanitize molecule ending on line 2858954\n",
      "[00:17:21] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:17:21] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:21] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:21] Both bonds on one end of an atropisomer are on the same side - atoms is : 14\n",
      "[00:17:21] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:17:21] ERROR: Could not sanitize molecule ending on line 2924675\n",
      "[00:17:21] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:21] Both bonds on one end of an atropisomer are on the same side - atoms is : 1\n",
      "[00:17:21] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:21] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:21] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:22] Explicit valence for atom # 18 O, 3, is greater than permitted\n",
      "[00:17:22] ERROR: Could not sanitize molecule ending on line 3145992\n",
      "[00:17:22] ERROR: Explicit valence for atom # 18 O, 3, is greater than permitted\n",
      "[00:17:22] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:22] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:22] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:17:22] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:22] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:22] Explicit valence for atom # 16 N, 4, is greater than permitted\n",
      "[00:17:22] ERROR: Could not sanitize molecule ending on line 3496433\n",
      "[00:17:22] ERROR: Explicit valence for atom # 16 N, 4, is greater than permitted\n",
      "[00:17:22] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:23] Both bonds on one end of an atropisomer are on the same side - atoms is : 3\n",
      "[00:17:23] Explicit valence for atom # 14 H, 2, is greater than permitted\n",
      "[00:17:23] ERROR: Could not sanitize molecule ending on line 3613178\n",
      "[00:17:23] ERROR: Explicit valence for atom # 14 H, 2, is greater than permitted\n",
      "[00:17:23] Explicit valence for atom # 24 O, 2, is greater than permitted\n",
      "[00:17:23] ERROR: Could not sanitize molecule ending on line 3613768\n",
      "[00:17:23] ERROR: Explicit valence for atom # 24 O, 2, is greater than permitted\n",
      "[00:17:23] Explicit valence for atom # 18 O, 2, is greater than permitted\n",
      "[00:17:23] ERROR: Could not sanitize molecule ending on line 3614861\n",
      "[00:17:23] ERROR: Explicit valence for atom # 18 O, 2, is greater than permitted\n",
      "[00:17:23] Explicit valence for atom # 22 H, 2, is greater than permitted\n",
      "[00:17:23] ERROR: Could not sanitize molecule ending on line 3615526\n",
      "[00:17:23] ERROR: Explicit valence for atom # 22 H, 2, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:23] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:23] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:17:23] ERROR: Could not sanitize molecule ending on line 3816732\n",
      "[00:17:23] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:17:23] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 13 ignored\n",
      "[00:17:23] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 13 ignored\n",
      "[00:17:23] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:17:23] Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[00:17:23] ERROR: Could not sanitize molecule ending on line 3857800\n",
      "[00:17:23] ERROR: Explicit valence for atom # 0 C, 5, is greater than permitted\n",
      "[00:17:23] Explicit valence for atom # 0 C, 6, is greater than permitted\n",
      "[00:17:23] ERROR: Could not sanitize molecule ending on line 3859574\n",
      "[00:17:23] ERROR: Explicit valence for atom # 0 C, 6, is greater than permitted\n",
      "[00:17:24] Explicit valence for atom # 27 N, 4, is greater than permitted\n",
      "[00:17:24] ERROR: Could not sanitize molecule ending on line 3869324\n",
      "[00:17:24] ERROR: Explicit valence for atom # 27 N, 4, is greater than permitted\n",
      "[00:17:24] Explicit valence for atom # 26 N, 4, is greater than permitted\n",
      "[00:17:24] ERROR: Could not sanitize molecule ending on line 3873017\n",
      "[00:17:24] ERROR: Explicit valence for atom # 26 N, 4, is greater than permitted\n",
      "[00:17:24] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:17:24] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:17:24] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 1 ignored\n",
      "[00:17:24] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 1 ignored\n",
      "[00:17:24] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 1 ignored\n",
      "[00:17:24] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 1 ignored\n",
      "[00:17:24] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 14 ignored\n",
      "[00:17:24] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 14 ignored\n",
      "[00:17:24] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:24] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n",
      "[00:17:24] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:24] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:17:24] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:24] Explicit valence for atom # 41 Cl, 8, is greater than permitted\n",
      "[00:17:24] ERROR: Could not sanitize molecule ending on line 4207076\n",
      "[00:17:24] ERROR: Explicit valence for atom # 41 Cl, 8, is greater than permitted\n",
      "[00:17:24] Explicit valence for atom # 40 Cl, 8, is greater than permitted\n",
      "[00:17:24] ERROR: Could not sanitize molecule ending on line 4207421\n",
      "[00:17:24] ERROR: Explicit valence for atom # 40 Cl, 8, is greater than permitted\n",
      "[00:17:24] Explicit valence for atom # 18 N, 4, is greater than permitted\n",
      "[00:17:24] ERROR: Could not sanitize molecule ending on line 4220745\n",
      "[00:17:24] ERROR: Explicit valence for atom # 18 N, 4, is greater than permitted\n",
      "[00:17:24] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:17:24] ERROR: Could not sanitize molecule ending on line 4223302\n",
      "[00:17:24] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 60000 个分子...\n",
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:25] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:17:25] Both bonds on one end of an atropisomer are on the same side - atoms is : 4\n",
      "[00:17:25] Explicit valence for atom # 6 C, 5, is greater than permitted\n",
      "[00:17:25] ERROR: Could not sanitize molecule ending on line 4493779\n",
      "[00:17:25] ERROR: Explicit valence for atom # 6 C, 5, is greater than permitted\n",
      "[00:17:26] Explicit valence for atom # 0 B, 4, is greater than permitted\n",
      "[00:17:26] ERROR: Could not sanitize molecule ending on line 4982623\n",
      "[00:17:26] ERROR: Explicit valence for atom # 0 B, 4, is greater than permitted\n",
      "[00:17:26] Explicit valence for atom # 10 C, 7, is greater than permitted\n",
      "[00:17:26] ERROR: Could not sanitize molecule ending on line 4694143\n",
      "[00:17:26] ERROR: Explicit valence for atom # 10 C, 7, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:26] Explicit valence for atom # 1 C, 5, is greater than permitted\n",
      "[00:17:26] ERROR: Could not sanitize molecule ending on line 4822231\n",
      "[00:17:26] ERROR: Explicit valence for atom # 1 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:26] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:17:26] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:17:26] Explicit valence for atom # 19 N, 4, is greater than permitted\n",
      "[00:17:26] ERROR: Could not sanitize molecule ending on line 4997571\n",
      "[00:17:26] ERROR: Explicit valence for atom # 19 N, 4, is greater than permitted\n",
      "[00:17:27] Both bonds on one end of an atropisomer are on the same side - atoms is : 0\n",
      "[00:17:27] Both bonds on one end of an atropisomer are on the same side - atoms is : 0\n",
      "[00:17:27] Both bonds on one end of an atropisomer are on the same side - atoms is : 1\n",
      "[00:17:27] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 11 ignored\n",
      "[00:17:27] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 11 ignored\n",
      "[00:17:27] Explicit valence for atom # 5 C, 5, is greater than permitted\n",
      "[00:17:27] ERROR: Could not sanitize molecule ending on line 5157696\n",
      "[00:17:27] ERROR: Explicit valence for atom # 5 C, 5, is greater than permitted\n",
      "[00:17:27] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n",
      "[00:17:27] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:17:27] ERROR: Could not sanitize molecule ending on line 5169053\n",
      "[00:17:27] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:28] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:17:28] ERROR: Could not sanitize molecule ending on line 5480094\n",
      "[00:17:28] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:29] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n",
      "[00:17:29] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:29] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:17:29] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:17:29] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:30] Both bonds on one end of an atropisomer are on the same side - atoms is : 3\n",
      "[00:17:30] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n",
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:31] Both bonds on one end of an atropisomer are on the same side - atoms is : 3\n",
      "[00:17:31] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:31] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n",
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:32] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:17:33] The 2 defining bonds for an atropisomer are co-planar - atoms are: 13 6\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n",
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:34] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:17:34] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:17:35] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:17:35] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:35] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:17:35] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:36] Both bonds on one end of an atropisomer are on the same side - atoms is : 9\n",
      "[00:17:36] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n",
      "[00:17:36] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:37] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 9 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:40] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:40] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:17:41] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:17:41] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:17:41] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:17:41] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n",
      "[00:17:43] Both bonds on one end of an atropisomer are on the same side - atoms is : 9\n",
      "[00:17:43] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n",
      "[00:17:43] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:44] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:45] Both bonds on one end of an atropisomer are on the same side - atoms is : 9\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:48] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:17:49] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:17:49] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n",
      "  已处理 100000 个分子...\n",
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:50] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:17:50] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:17:50] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[00:17:50] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[00:17:51] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:17:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:17:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:17:51] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:52] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n",
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:53] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:17:53] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 15 ignored\n",
      "[00:17:53] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 15 ignored\n",
      "[00:17:53] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:17:53] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:17:53] ERROR: Could not sanitize molecule ending on line 9244571\n",
      "[00:17:53] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:17:53] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:54] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:17:54] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:17:54] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:17:54] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 10 ignored\n",
      "[00:17:55] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n",
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:55] Conflicting single bond directions around double bond at index 3.\n",
      "[00:17:55]   BondStereo set to STEREONONE and single bond directions set to NONE.\n",
      "[00:17:56] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:17:56] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:57] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[00:17:57] ERROR: Could not sanitize molecule ending on line 10213278\n",
      "[00:17:57] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[00:17:57] The 2 defining bonds for an atropisomer are co-planar - atoms are: 14 6\n",
      "[00:17:58] The 2 defining bonds for an atropisomer are co-planar - atoms are: 14 6\n",
      "[00:17:58] Both bonds on one end of an atropisomer are on the same side - atoms is : 10\n",
      "[00:17:58] The 2 defining bonds for an atropisomer are co-planar - atoms are: 12 5\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:58] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:17:58] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:17:59] The 2 defining bonds for an atropisomer are co-planar - atoms are: 12 5\n",
      "[00:17:59] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:18:00] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:18:00] ERROR: Could not sanitize molecule ending on line 11005419\n",
      "[00:18:00] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:18:00] Both bonds on one end of an atropisomer are on the same side - atoms is : 5\n",
      "[00:18:00] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:18:00] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:18:00] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 130000 个分子...\n",
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:18:01] Both bonds on one end of an atropisomer are on the same side - atoms is : 5\n",
      "[00:18:01] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:18:01] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:18:01] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:18:02] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n",
      "[00:18:02] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 3 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 140000 个分子...\n",
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:18:04] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:04] ERROR: Could not sanitize molecule ending on line 12097480\n",
      "[00:18:04] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:04] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:04] ERROR: Could not sanitize molecule ending on line 12200292\n",
      "[00:18:04] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:04] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:04] ERROR: Could not sanitize molecule ending on line 12201856\n",
      "[00:18:04] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:04] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:04] ERROR: Could not sanitize molecule ending on line 12203002\n",
      "[00:18:04] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:04] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:04] ERROR: Could not sanitize molecule ending on line 12204997\n",
      "[00:18:04] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:04] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:04] ERROR: Could not sanitize molecule ending on line 12205242\n",
      "[00:18:04] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:04] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:04] ERROR: Could not sanitize molecule ending on line 12205504\n",
      "[00:18:04] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:18:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n",
      "[00:18:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 150000 个分子...\n",
      "  已处理 150000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:18:07] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[00:18:07] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[00:18:07] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 3 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 170000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:18:08] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[00:18:08] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[00:18:08] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:18:09] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:09] ERROR: Could not sanitize molecule ending on line 13251148\n",
      "[00:18:09] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:09] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:09] ERROR: Could not sanitize molecule ending on line 13253874\n",
      "[00:18:09] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:18:10] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 10 ignored\n",
      "[00:18:10] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:10] ERROR: Could not sanitize molecule ending on line 13606737\n",
      "[00:18:10] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 160000 个分子...\n",
      "  已处理 180000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:18:10] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:18:10] ERROR: Could not sanitize molecule ending on line 13743823\n",
      "[00:18:10] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:18:10] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:10] ERROR: Could not sanitize molecule ending on line 13760742\n",
      "[00:18:10] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:10] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:10] ERROR: Could not sanitize molecule ending on line 13773967\n",
      "[00:18:10] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:10] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:10] ERROR: Could not sanitize molecule ending on line 13774815\n",
      "[00:18:10] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:10] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:10] ERROR: Could not sanitize molecule ending on line 13775150\n",
      "[00:18:10] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:11] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:11] ERROR: Could not sanitize molecule ending on line 14013112\n",
      "[00:18:11] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:18:11] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 190000 个分子...\n",
      "✓ 完成: 199998 分子, 压缩比: 0.04\n",
      "✓ 完成: 137450 分子, 压缩比: 0.10\n",
      "✓ 完成: 166818 分子, 压缩比: 0.10\n",
      "✓ 完成: 155869 分子, 压缩比: 0.10\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  2.2min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "批次 25 完成:\n",
      "  进度: 71.4%\n",
      "  累计处理分子: 35,764,044\n",
      "  平均速度: 5269.5 mol/s\n",
      "  成功文件: 95\n",
      "  失败文件: 5\n",
      "  保存中间日志: /home/zly/project/search_macro/preprocessed_molecules_unlimited/preprocessing_log_unlimited_batch_25.csv\n",
      "\n",
      "处理批次 26/35 (4 个文件)\n",
      "预处理: D010_sc2_119277.sdf -> D010_sc2_119277_unlimited.pkl.gz\n",
      "预处理: D111_3_128712.sdf -> D111_3_128712_unlimited.pkl.gz\n",
      "预处理: D133_Solution.sdf -> D133_Solution_unlimited.pkl.gz\n",
      "预处理: D062_part1_142675.sdf -> D062_part1_142675_unlimited.pkl.gz\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:24] Explicit valence for atom # 23 C, 5, is greater than permitted\n",
      "[00:19:24] ERROR: Could not sanitize molecule ending on line 510104\n",
      "[00:19:24] ERROR: Explicit valence for atom # 23 C, 5, is greater than permitted\n",
      "[00:19:25] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:19:25] ERROR: Could not sanitize molecule ending on line 636334\n",
      "[00:19:25] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:26] Explicit valence for atom # 10 O, 7, is greater than permitted\n",
      "[00:19:26] ERROR: Could not sanitize molecule ending on line 1107244\n",
      "[00:19:26] ERROR: Explicit valence for atom # 10 O, 7, is greater than permitted\n",
      "[00:19:26] Explicit valence for atom # 8 N, 3, is greater than permitted\n",
      "[00:19:26] ERROR: Could not sanitize molecule ending on line 1183494\n",
      "[00:19:26] ERROR: Explicit valence for atom # 8 N, 3, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:26] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:19:26] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:19:27] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:27] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:19:27] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:27] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:19:27] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:27] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:28] Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[00:19:28] ERROR: Could not sanitize molecule ending on line 1978215\n",
      "[00:19:28] ERROR: Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[00:19:28] Explicit valence for atom # 19 N, 4, is greater than permitted\n",
      "[00:19:28] ERROR: Could not sanitize molecule ending on line 1982989\n",
      "[00:19:28] ERROR: Explicit valence for atom # 19 N, 4, is greater than permitted\n",
      "[00:19:28] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n",
      "[00:19:28] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 4 ignored\n",
      "[00:19:28] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 3 ignored\n",
      "[00:19:28] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:30] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:30] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[00:19:30] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[00:19:30] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:30] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n",
      "[00:19:30] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 9 ignored\n",
      "[00:19:30] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:19:30] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:31] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:19:31] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 22 ignored.\n",
      "[00:19:31] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 22 ignored.\n",
      "[00:19:31] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:19:31] Explicit valence for atom # 15 C, 5, is greater than permitted\n",
      "[00:19:31] ERROR: Could not sanitize molecule ending on line 3516632\n",
      "[00:19:31] ERROR: Explicit valence for atom # 15 C, 5, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:31] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:31] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[00:19:31] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:31] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[00:19:31] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:31] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[00:19:31] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[00:19:31] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:32] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:32] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[00:19:32] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[00:19:32] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:32] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:19:32] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:19:33] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 17 ignored\n",
      "[00:19:33] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 17 ignored\n",
      "[00:19:33] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:36] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 11 ignored\n",
      "[00:19:36] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 11 ignored\n",
      "[00:19:36] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 23 ignored.\n",
      "[00:19:36] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 23 ignored.\n",
      "[00:19:36] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:19:36] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:37] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n",
      "[00:19:37] Both bonds on one end of an atropisomer are on the same side - atoms is : 7\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:37] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:19:37] ERROR: Could not sanitize molecule ending on line 6298529\n",
      "[00:19:37] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:19:38] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 14 ignored\n",
      "[00:19:38] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 14 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 60000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:40] Explicit valence for atom # 0 B, 4, is greater than permitted\n",
      "[00:19:40] ERROR: Could not sanitize molecule ending on line 5822046\n",
      "[00:19:40] ERROR: Explicit valence for atom # 0 B, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:44] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 20 ignored\n",
      "[00:19:44] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 20 ignored\n",
      "[00:19:44] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:44] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[00:19:44] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:44] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[00:19:45] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:45] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:19:45] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:45] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:46] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:19:46] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:19:47] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[00:19:47] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[00:19:47] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[00:19:47] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 9 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:48] The 2 defining bonds for an atropisomer are co-planar - atoms are: 14 6\n",
      "[00:19:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[00:19:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:49] Both bonds on one end of an atropisomer are on the same side - atoms is : 2\n",
      "[00:19:50] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 3 ignored\n",
      "[00:19:50] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:19:50] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:19:50] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:50] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:19:50] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:50] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:19:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:19:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:51] Both bonds on one end of an atropisomer are on the same side - atoms is : 8\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[00:19:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[00:19:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:19:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:19:52] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:19:52] Both bonds on one end of an atropisomer are on the same side - atoms is : 5\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:53] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[00:19:53] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[00:19:53] Both bonds on one end of an atropisomer are on the same side - atoms is : 3\n",
      "[00:19:53] Explicit valence for atom # 10 C, 5, is greater than permitted\n",
      "[00:19:53] ERROR: Could not sanitize molecule ending on line 10221468\n",
      "[00:19:53] ERROR: Explicit valence for atom # 10 C, 5, is greater than permitted\n",
      "[00:19:54] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 16 ignored\n",
      "[00:19:54] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 16 ignored\n",
      "[00:19:54] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[00:19:54] ERROR: Could not sanitize molecule ending on line 10327824\n",
      "[00:19:54] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[00:19:54] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:19:54] ERROR: Could not sanitize molecule ending on line 10336733\n",
      "[00:19:54] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:54] Both bonds on one end of an atropisomer are on the same side - atoms is : 5\n",
      "[00:19:54] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[00:19:54] ERROR: Could not sanitize molecule ending on line 10460004\n",
      "[00:19:54] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[00:19:54] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:19:54] ERROR: Could not sanitize molecule ending on line 10460103\n",
      "[00:19:54] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:19:55] Both bonds on one end of an atropisomer are on the same side - atoms is : 10\n",
      "[00:19:55] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:55] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[00:19:55] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[00:19:55] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:56] Explicit valence for atom # 21 C, 5, is greater than permitted\n",
      "[00:19:56] ERROR: Could not sanitize molecule ending on line 10640657\n",
      "[00:19:56] ERROR: Explicit valence for atom # 21 C, 5, is greater than permitted\n",
      "[00:19:56] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:19:56] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:19:57] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:19:57] Explicit valence for atom # 18 N, 4, is greater than permitted\n",
      "[00:19:57] ERROR: Could not sanitize molecule ending on line 10807113\n",
      "[00:19:57] ERROR: Explicit valence for atom # 18 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:57] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:57] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[00:19:57] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[00:19:57] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:58] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:58] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[00:19:58] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:19:58] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[00:19:58] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n",
      "[00:19:58] The 2 defining bonds for an atropisomer are co-planar - atoms are: 11 5\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:19:59] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:19:59] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:19:59] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 16 ignored\n",
      "[00:19:59] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 16 ignored\n",
      "[00:20:00] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[00:20:00] ERROR: Could not sanitize molecule ending on line 11380350\n",
      "[00:20:00] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[00:20:00] Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[00:20:00] ERROR: Could not sanitize molecule ending on line 11383011\n",
      "[00:20:00] ERROR: Explicit valence for atom # 8 N, 4, is greater than permitted\n",
      "[00:20:00] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 18 ignored\n",
      "[00:20:00] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 18 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:20:01] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[00:20:01] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 8 ignored\n",
      "[00:20:01] Explicit valence for atom # 2 N greater than permitted\n",
      "[00:20:01] ERROR: Could not sanitize molecule ending on line 11675700\n",
      "[00:20:01] ERROR: Explicit valence for atom # 2 N greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n",
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:20:02] Explicit valence for atom # 12 N, 4, is greater than permitted\n",
      "[00:20:02] ERROR: Could not sanitize molecule ending on line 11807600\n",
      "[00:20:02] ERROR: Explicit valence for atom # 12 N, 4, is greater than permitted\n",
      "[00:20:02] Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:20:02] ERROR: Could not sanitize molecule ending on line 11808889\n",
      "[00:20:02] ERROR: Explicit valence for atom # 4 N, 4, is greater than permitted\n",
      "[00:20:02] Explicit valence for atom # 19 N, 4, is greater than permitted\n",
      "[00:20:02] ERROR: Could not sanitize molecule ending on line 11810559\n",
      "[00:20:02] ERROR: Explicit valence for atom # 19 N, 4, is greater than permitted\n",
      "[00:20:02] Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[00:20:02] ERROR: Could not sanitize molecule ending on line 11810994\n",
      "[00:20:02] ERROR: Explicit valence for atom # 3 N, 4, is greater than permitted\n",
      "[00:20:02] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:20:02] ERROR: Could not sanitize molecule ending on line 11851312\n",
      "[00:20:02] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:20:02] Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:20:02] ERROR: Could not sanitize molecule ending on line 11863845\n",
      "[00:20:02] ERROR: Explicit valence for atom # 7 C, 5, is greater than permitted\n",
      "[00:20:02] Explicit valence for atom # 8 C, 5, is greater than permitted\n",
      "[00:20:02] ERROR: Could not sanitize molecule ending on line 11871899\n",
      "[00:20:02] ERROR: Explicit valence for atom # 8 C, 5, is greater than permitted\n",
      "[00:20:02] Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:20:02] ERROR: Could not sanitize molecule ending on line 11972138\n",
      "[00:20:02] ERROR: Explicit valence for atom # 1 N, 4, is greater than permitted\n",
      "[00:20:02] Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[00:20:02] ERROR: Could not sanitize molecule ending on line 12025770\n",
      "[00:20:02] ERROR: Explicit valence for atom # 10 N, 4, is greater than permitted\n",
      "[00:20:03] Explicit valence for atom # 6 C, 5, is greater than permitted\n",
      "[00:20:03] ERROR: Could not sanitize molecule ending on line 12049119\n",
      "[00:20:03] ERROR: Explicit valence for atom # 6 C, 5, is greater than permitted\n",
      "[00:20:03] Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:20:03] ERROR: Could not sanitize molecule ending on line 12140662\n",
      "[00:20:03] ERROR: Explicit valence for atom # 6 N, 4, is greater than permitted\n",
      "[00:20:03] Explicit valence for atom # 10 C, 5, is greater than permitted\n",
      "[00:20:03] ERROR: Could not sanitize molecule ending on line 12145120\n",
      "[00:20:03] ERROR: Explicit valence for atom # 10 C, 5, is greater than permitted\n",
      "[00:20:03] Explicit valence for atom # 5 N, 4, is greater than permitted\n",
      "[00:20:03] ERROR: Could not sanitize molecule ending on line 12160545\n",
      "[00:20:03] ERROR: Explicit valence for atom # 5 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:20:05] Explicit valence for atom # 5 O, 3, is greater than permitted\n",
      "[00:20:05] ERROR: Could not sanitize molecule ending on line 12525388\n",
      "[00:20:05] ERROR: Explicit valence for atom # 5 O, 3, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n",
      "  已处理 110000 个分子...\n",
      "  已处理 120000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:20:06] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 10 ignored\n",
      "[00:20:08] Explicit valence for atom # 9 N, 4, is greater than permitted\n",
      "[00:20:08] ERROR: Could not sanitize molecule ending on line 13123113\n",
      "[00:20:08] ERROR: Explicit valence for atom # 9 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 130000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:20:12] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 18 ignored\n",
      "[00:20:12] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 18 ignored\n",
      "[00:20:13] Explicit valence for atom # 2 N, 5, is greater than permitted\n",
      "[00:20:13] ERROR: Could not sanitize molecule ending on line 14424727\n",
      "[00:20:13] ERROR: Explicit valence for atom # 2 N, 5, is greater than permitted\n",
      "[00:20:13] Explicit valence for atom # 1 Br, 2, is greater than permitted\n",
      "[00:20:13] ERROR: Could not sanitize molecule ending on line 14502573\n",
      "[00:20:13] ERROR: Explicit valence for atom # 1 Br, 2, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 130000 个分子...\n",
      "  已处理 120000 个分子...\n",
      "  已处理 140000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:20:15] Explicit valence for atom # 1 F, 4, is greater than permitted\n",
      "[00:20:15] ERROR: Could not sanitize molecule ending on line 15854856\n",
      "[00:20:15] ERROR: Explicit valence for atom # 1 F, 4, is greater than permitted\n",
      "[00:20:15] Explicit valence for atom # 16 O, 4, is greater than permitted\n",
      "[00:20:15] ERROR: Could not sanitize molecule ending on line 15974713\n",
      "[00:20:15] ERROR: Explicit valence for atom # 16 O, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "✓ 完成: 142638 分子, 压缩比: 0.05\n",
      "✓ 完成: 130313 分子, 压缩比: 0.09\n",
      "✓ 完成: 119277 分子, 压缩比: 0.10\n",
      "✓ 完成: 128711 分子, 压缩比: 0.10\n",
      "批次 26 完成:\n",
      "  进度: 74.3%\n",
      "  累计处理分子: 36,284,983\n",
      "  平均速度: 5254.9 mol/s\n",
      "  成功文件: 99\n",
      "  失败文件: 5\n",
      "\n",
      "处理批次 27/35 (4 个文件)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  2.0min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "跳过已存在文件: D133_Solution_unlimited.pkl.gz\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   1 out of   1 | elapsed:    0.0s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "预处理: D021-2_3.sdf -> D021-2_3_unlimited.pkl.gz\n",
      "预处理: D133_Solid.sdf -> D133_Solid_unlimited.pkl.gz\n",
      "预处理: D133_Solid.sdf -> D133_Solid_unlimited.pkl.gz\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:21:26] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:21:26] ERROR: Could not sanitize molecule ending on line 1251448\n",
      "[00:21:26] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 60000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 70000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 80000 个分子...\n",
      "  已处理 80000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:21:43] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:43] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:43] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:43] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n",
      "  已处理 90000 个分子...\n",
      "  已处理 90000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:21:47] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:47] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:47] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:47] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:47] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:47] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:47] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 4 ignored\n",
      "[00:21:47] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 4 ignored\n",
      "[00:21:47] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:47] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:47] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:47] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:47] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:47] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:47] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:47] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 19 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 19 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:47] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 11 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 11 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 11 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 11 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 21 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 21 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 6 ignored\n",
      "[00:21:48] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 6 ignored\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:48] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 100000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 11 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 11 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 22 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 22 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 27 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 27 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:49] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:51] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:51] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:51] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:51] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:51] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:51] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 4 ignored\n",
      "[00:21:51] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 4 ignored\n",
      "[00:21:51] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:51] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:51] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:51] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:51] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:51] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:51] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:51] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 3 ignored\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 19 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 19 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 17 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 110000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 11 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 11 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:51] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 11 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 11 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 21 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 21 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 15 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[00:21:52] ERROR: Could not sanitize molecule ending on line 8746043\n",
      "[00:21:52] ERROR: Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 18 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 6 ignored\n",
      "[00:21:52] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 6 ignored\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 13 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:52] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 20 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 9 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 6 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 8 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 16 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 11 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 11 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 5 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 22 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 22 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 27 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 27 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 10 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 4 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 12 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n",
      "[00:21:53] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 7 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "✓ 完成: 116948 分子, 压缩比: 0.09\n",
      "✓ 完成: 116948 分子, 压缩比: 0.09\n",
      "✓ 完成: 119998 分子, 压缩比: 0.10\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:  1.3min finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "批次 27 完成:\n",
      "  进度: 77.1%\n",
      "  累计处理分子: 36,638,877\n",
      "  平均速度: 5246.7 mol/s\n",
      "  成功文件: 102\n",
      "  失败文件: 6\n",
      "\n",
      "处理批次 28/35 (4 个文件)\n",
      "预处理: D001-04_55054.sdf -> D001-04_55054_unlimited.pkl.gz\n",
      "预处理: D001-04_55054.sdf -> D001-04_55054_unlimited.pkl.gz\n",
      "预处理: D020-1-57916.sdf -> D020-1-57916_unlimited.pkl.gz\n",
      "预处理: D020-1-57916.sdf -> D020-1-57916_unlimited.pkl.gz\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:22:50] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 1 ignored\n",
      "[00:22:50] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 1 ignored\n",
      "[00:22:50] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 1 ignored\n",
      "[00:22:50] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 1 ignored\n",
      "[00:22:51] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 8 ignored\n",
      "[00:22:51] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 8 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:22:51] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 1 ignored\n",
      "[00:22:51] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 1 ignored\n",
      "[00:22:51] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 1 ignored\n",
      "[00:22:51] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 1 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n",
      "✓ 完成: 57916 分子, 压缩比: 0.08\n",
      "✓ 完成: 57916 分子, 压缩比: 0.08\n",
      "✓ 完成: 55054 分子, 压缩比: 0.08\n",
      "✓ 完成: 55054 分子, 压缩比: 0.08\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:   37.3s finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "批次 28 完成:\n",
      "  进度: 80.0%\n",
      "  累计处理分子: 36,864,817\n",
      "  平均速度: 5251.0 mol/s\n",
      "  成功文件: 106\n",
      "  失败文件: 6\n",
      "\n",
      "处理批次 29/35 (4 个文件)\n",
      "预处理: D003_premium_61153.sdf -> D003_premium_61153_unlimited.pkl.gz\n",
      "预处理: D059_1_58032.sdf -> D059_1_58032_unlimited.pkl.gz\n",
      "预处理: D059_1_58032.sdf -> D059_1_58032_unlimited.pkl.gz\n",
      "预处理: D059_1_58032.sdf -> D059_1_58032_unlimited.pkl.gz\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 703976\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704077\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704180\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704301\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704406\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704520\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704619\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704722\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 703976\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704077\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704180\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704301\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704406\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704520\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704619\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704722\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 703976\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704077\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704180\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704301\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704406\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704520\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704619\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:19] ERROR: Could not sanitize molecule ending on line 704722\n",
      "[00:23:19] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:23:22] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:22] ERROR: Could not sanitize molecule ending on line 1626300\n",
      "[00:23:22] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:23:23] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:23] ERROR: Could not sanitize molecule ending on line 1626300\n",
      "[00:23:23] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:23] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:23] ERROR: Could not sanitize molecule ending on line 1626300\n",
      "[00:23:23] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:23:28] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:28] ERROR: Could not sanitize molecule ending on line 2845381\n",
      "[00:23:28] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:28] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:28] ERROR: Could not sanitize molecule ending on line 2845381\n",
      "[00:23:28] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:23:29] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:29] ERROR: Could not sanitize molecule ending on line 2845381\n",
      "[00:23:29] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:23:31] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:31] ERROR: Could not sanitize molecule ending on line 3509732\n",
      "[00:23:31] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:31] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:31] ERROR: Could not sanitize molecule ending on line 3509732\n",
      "[00:23:31] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:23:31] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:31] ERROR: Could not sanitize molecule ending on line 3689049\n",
      "[00:23:31] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:32] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:32] ERROR: Could not sanitize molecule ending on line 3509732\n",
      "[00:23:32] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:32] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:32] ERROR: Could not sanitize molecule ending on line 3689049\n",
      "[00:23:32] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:23:32] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:32] ERROR: Could not sanitize molecule ending on line 3689049\n",
      "[00:23:32] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:33] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:33] ERROR: Could not sanitize molecule ending on line 3944637\n",
      "[00:23:33] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:33] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:33] ERROR: Could not sanitize molecule ending on line 3944637\n",
      "[00:23:33] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:34] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:34] ERROR: Could not sanitize molecule ending on line 3944637\n",
      "[00:23:34] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n",
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:23:34] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:23:34] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:23:34] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:34] ERROR: Could not sanitize molecule ending on line 4364297\n",
      "[00:23:34] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:34] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:23:34] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:23:34] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:34] ERROR: Could not sanitize molecule ending on line 4364297\n",
      "[00:23:34] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:35] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:35] ERROR: Could not sanitize molecule ending on line 4528061\n",
      "[00:23:35] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:23:35] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:35] ERROR: Could not sanitize molecule ending on line 4528061\n",
      "[00:23:35] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:36] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:23:36] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:23:36] Explicit valence for atom # 0 N, 4, is greater than permitted\n",
      "[00:23:36] ERROR: Could not sanitize molecule ending on line 4364297\n",
      "[00:23:36] ERROR: Explicit valence for atom # 0 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:23:36] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:23:36] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:23:37] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:37] ERROR: Could not sanitize molecule ending on line 4528061\n",
      "[00:23:37] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:23:37] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:23:37] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:23:38] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n",
      "[00:23:38] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 2 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 60000 个分子...\n",
      "✓ 完成: 58017 分子, 压缩比: 0.08\n",
      "✓ 完成: 58017 分子, 压缩比: 0.08\n",
      "✓ 完成: 61153 分子, 压缩比: 0.07\n",
      "✓ 完成: 58017 分子, 压缩比: 0.08\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:   41.6s finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "批次 29 完成:\n",
      "  进度: 82.9%\n",
      "  累计处理分子: 37,100,021\n",
      "  平均速度: 5253.4 mol/s\n",
      "  成功文件: 110\n",
      "  失败文件: 6\n",
      "\n",
      "处理批次 30/35 (4 个文件)\n",
      "跳过已存在文件: D059_1_58032_unlimited.pkl.gz\n",
      "预处理: D012-53344cpds.sdf -> D012-53344cpds_unlimited.pkl.gz\n",
      "预处理: D012-53344cpds.sdf -> D012-53344cpds_unlimited.pkl.gz\n",
      "预处理: D144_12.sdf -> D144_12_unlimited.pkl.gz\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:24:00] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 0 ignored\n",
      "[00:24:00] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 0 ignored\n",
      "[00:24:00] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:24:00] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:24:01] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n",
      "[00:24:01] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 14 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:24:03] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 22 ignored\n",
      "[00:24:03] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 22 ignored\n",
      "[00:24:03] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:03] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:03] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:03] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:03] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:03] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:03] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:03] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:03] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:03] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:03] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:24:03] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:24:03] Both bonds on one end of an atropisomer are on the same side - atoms is : 2\n",
      "[00:24:04] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 22 ignored\n",
      "[00:24:04] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 22 ignored\n",
      "[00:24:04] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:04] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:04] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:04] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:04] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:04] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:04] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:04] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:04] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:04] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:04] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:24:04] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 3 ignored.\n",
      "[00:24:04] Both bonds on one end of an atropisomer are on the same side - atoms is : 2\n",
      "[00:24:04] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 22 ignored\n",
      "[00:24:04] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 22 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 6 ignored\n",
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 6 ignored\n",
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 12 ignored\n",
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 12 ignored\n",
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 7 ignored\n",
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 7 ignored\n",
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 7 ignored\n",
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 7 ignored\n",
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 11 ignored\n",
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 11 ignored\n",
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 22 ignored\n",
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 22 ignored\n",
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 12 ignored\n",
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 12 ignored\n",
      "[00:24:05] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:24:05] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:24:05] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:24:05] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:24:05] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:24:05] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:24:05] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:24:05] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:24:05] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:24:05] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:24:05] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:24:05] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:24:05] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:24:05] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:24:05] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:24:05] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 22 ignored\n",
      "[00:24:05] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 22 ignored\n",
      "[00:24:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 6 ignored\n",
      "[00:24:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 6 ignored\n",
      "[00:24:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 12 ignored\n",
      "[00:24:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 12 ignored\n",
      "[00:24:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 7 ignored\n",
      "[00:24:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 7 ignored\n",
      "[00:24:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 7 ignored\n",
      "[00:24:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 7 ignored\n",
      "[00:24:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 11 ignored\n",
      "[00:24:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 11 ignored\n",
      "[00:24:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 23 ignored\n",
      "[00:24:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 22 ignored\n",
      "[00:24:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 22 ignored\n",
      "[00:24:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 12 ignored\n",
      "[00:24:06] Warning: conflicting stereochemistry - bond wedging contradiction - at atom 12 ignored\n",
      "[00:24:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:24:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:24:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:24:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:24:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:24:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:24:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:24:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:24:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:24:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:24:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:24:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:24:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:24:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:24:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 0 ignored.\n",
      "[00:24:06] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:24:09] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 0 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 50000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:24:10] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 0 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "✓ 完成: 44486 分子, 压缩比: 0.05\n",
      "✓ 完成: 53344 分子, 压缩比: 0.09\n",
      "✓ 完成: 53344 分子, 压缩比: 0.09\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:   30.3s finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "批次 30 完成:\n",
      "  进度: 85.7%\n",
      "  累计处理分子: 37,251,195\n",
      "  平均速度: 5252.2 mol/s\n",
      "  成功文件: 113\n",
      "  失败文件: 7\n",
      "  保存中间日志: /home/zly/project/search_macro/preprocessed_molecules_unlimited/preprocessing_log_unlimited_batch_30.csv\n",
      "\n",
      "处理批次 31/35 (4 个文件)\n",
      "预处理: natx -34910.sdf -> natx -34910_unlimited.pkl.gz\n",
      "预处理: D020-2-45298.sdf -> D020-2-45298_unlimited.pkl.gz\n",
      "预处理: D020-2-45298.sdf -> D020-2-45298_unlimited.pkl.gz\n",
      "预处理: natx -34910.sdf -> natx -34910_unlimited.pkl.gz\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 20000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:24:41] Warning: molecule is tagged as 3D, but all Z coords are zero and 2D stereo markers have been found, marking the mol as 2D.\n",
      "[00:24:42] Warning: molecule is tagged as 3D, but all Z coords are zero and 2D stereo markers have been found, marking the mol as 2D.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 40000 个分子...\n",
      "  已处理 40000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "  已处理 30000 个分子...\n",
      "✓ 完成: 34910 分子, 压缩比: 0.03\n",
      "✓ 完成: 34910 分子, 压缩比: 0.03\n",
      "✓ 完成: 45298 分子, 压缩比: 0.06\n",
      "✓ 完成: 45298 分子, 压缩比: 0.06\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:   24.9s finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n",
      "[00:24:54] Explicit valence for atom # 4 Cl, 1, is greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 487\n",
      "[00:24:54] ERROR: Explicit valence for atom # 4 Cl, 1, is greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 4126\n",
      "[00:24:54] [00:24:54] ERROR: ERROR: Explicit valence for atom # 8 N greater than permittedProblems encountered parsing data fields\n",
      "\n",
      "[00:24:54] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:54] Both bonds on one end of an atropisomer are on the same side - atoms is : 3\n",
      "[00:24:54] Explicit valence for atom # 4 Cl, 1, is greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 487\n",
      "[00:24:54] ERROR: Explicit valence for atom # 4 Cl, 1, is greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 4126\n",
      "[00:24:54] ERROR: Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:54] Both bonds on one end of an atropisomer are on the same side - atoms is : 3\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "批次 31 完成:\n",
      "  进度: 88.6%\n",
      "  累计处理分子: 37,411,611\n",
      "  平均速度: 5256.3 mol/s\n",
      "  成功文件: 117\n",
      "  失败文件: 7\n",
      "\n",
      "处理批次 32/35 (4 个文件)\n",
      "预处理: T001-20726_.sdf -> T001-20726__unlimited.pkl.gz\n",
      "预处理: T001 TargetMol现货产品20850.sdf -> T001 TargetMol现货产品20850_unlimited.pkl.gz\n",
      "预处理: T001-20726_.sdf -> T001-20726__unlimited.pkl.gz预处理: T001 TargetMol现货产品20850.sdf -> T001 TargetMol现货产品20850_unlimited.pkl.gz\n",
      "\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:24:54] ERROR: Problems encountered parsing data fields\n",
      "[00:24:54] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:54] Explicit valence for atom # 24 N greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 39953\n",
      "[00:24:54] ERROR: Explicit valence for atom # 24 N greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 30 B, 4, is greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 45838\n",
      "[00:24:54] ERROR: Explicit valence for atom # 30 B, 4, is greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 30 B, 4, is greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 45838\n",
      "[00:24:54] ERROR: Explicit valence for atom # 30 B, 4, is greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 4 N greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 63866\n",
      "[00:24:54] ERROR: Explicit valence for atom # 4 N greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 77506\n",
      "[00:24:54] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 78305\n",
      "[00:24:54] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 78532\n",
      "[00:24:54] ERROR: Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 34 N, 4, is greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 94325\n",
      "[00:24:54] ERROR: Explicit valence for atom # 34 N, 4, is greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 44 N, 4, is greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 95863\n",
      "[00:24:54] ERROR: Explicit valence for atom # 44 N, 4, is greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 24 N greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 104247\n",
      "[00:24:54] ERROR: Explicit valence for atom # 24 N greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 34 N, 4, is greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 94325\n",
      "[00:24:54] ERROR: Explicit valence for atom # 34 N, 4, is greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 57 N greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 107115\n",
      "[00:24:54] ERROR: Explicit valence for atom # 57 N greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 24 N greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 39953\n",
      "[00:24:54] ERROR: Explicit valence for atom # 24 N greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 24 N greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 104247\n",
      "[00:24:54] ERROR: Explicit valence for atom # 24 N greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 142636\n",
      "[00:24:54] ERROR: Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 0 Cl, 1, is greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 136739\n",
      "[00:24:54] ERROR: Explicit valence for atom # 0 Cl, 1, is greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 6 Cl, 1, is greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 146311\n",
      "[00:24:54] ERROR: Explicit valence for atom # 6 Cl, 1, is greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 28 N greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 172709\n",
      "[00:24:54] ERROR: Explicit valence for atom # 28 N greater than permitted\n",
      "[00:24:54] Explicit valence for atom # 3 N greater than permitted\n",
      "[00:24:54] ERROR: Could not sanitize molecule ending on line 186681\n",
      "[00:24:54] ERROR: Explicit valence for atom # 3 N greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 4 N greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 63866\n",
      "[00:24:55] ERROR: Explicit valence for atom # 4 N greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 203564\n",
      "[00:24:55] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 0 Cl, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 203909\n",
      "[00:24:55] ERROR: Explicit valence for atom # 0 Cl, 1, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 169695\n",
      "[00:24:55] ERROR: Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:55] Both bonds on one end of an atropisomer are on the same side - atoms is : 3\n",
      "[00:24:55] Explicit valence for atom # 4 Cl, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 174828\n",
      "[00:24:55] ERROR: Explicit valence for atom # 4 Cl, 1, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 44 N, 4, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 218692\n",
      "[00:24:55] ERROR: Explicit valence for atom # 44 N, 4, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 142636\n",
      "[00:24:55] ERROR: Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 77506\n",
      "[00:24:55] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 78305\n",
      "[00:24:55] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 78532\n",
      "[00:24:55] ERROR: Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 30 B, 4, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 202405\n",
      "[00:24:55] ERROR: Explicit valence for atom # 30 B, 4, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 241958\n",
      "[00:24:55] ERROR: Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 28 N greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 172709\n",
      "[00:24:55] ERROR: Explicit valence for atom # 28 N greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 3 N greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 186681\n",
      "[00:24:55] ERROR: Explicit valence for atom # 3 N greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 44 N, 4, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 95863\n",
      "[00:24:55] ERROR: Explicit valence for atom # 44 N, 4, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 203564\n",
      "[00:24:55] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 0 Cl, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 203909\n",
      "[00:24:55] ERROR: Explicit valence for atom # 0 Cl, 1, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 44 N, 4, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 218692\n",
      "[00:24:55] ERROR: Explicit valence for atom # 44 N, 4, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 57 N greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 107115\n",
      "[00:24:55] ERROR: Explicit valence for atom # 57 N greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 34 N, 4, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 246485\n",
      "[00:24:55] ERROR: Explicit valence for atom # 34 N, 4, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 0 Cl, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 317094\n",
      "[00:24:55] ERROR: Explicit valence for atom # 0 Cl, 1, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 241958\n",
      "[00:24:55] ERROR: Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:55] ERROR: Problems encountered parsing data fields\n",
      "[00:24:55] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:55] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:24:55] Explicit valence for atom # 6 Cl, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 345725\n",
      "[00:24:55] ERROR: Explicit valence for atom # 6 Cl, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Problems encountered parsing data fields\n",
      "[00:24:55] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:55] Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 288009\n",
      "[00:24:55] ERROR: Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 28 N greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 307505\n",
      "[00:24:55] ERROR: Explicit valence for atom # 28 N greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 3 N greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 320221\n",
      "[00:24:55] ERROR: Explicit valence for atom # 3 N greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 0 Cl, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 136739\n",
      "[00:24:55] ERROR: Explicit valence for atom # 0 Cl, 1, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 4 N greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 396163\n",
      "[00:24:55] ERROR: Explicit valence for atom # 4 N greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 4 N greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 396330\n",
      "[00:24:55] ERROR: Explicit valence for atom # 4 N greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 337952\n",
      "[00:24:55] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 0 Cl, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 338600\n",
      "[00:24:55] ERROR: Explicit valence for atom # 0 Cl, 1, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 0 Cl, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 317094\n",
      "[00:24:55] ERROR: Explicit valence for atom # 0 Cl, 1, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 408007\n",
      "[00:24:55] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 408100\n",
      "[00:24:55] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 408259\n",
      "[00:24:55] ERROR: Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 6 Cl, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 146311\n",
      "[00:24:55] ERROR: Explicit valence for atom # 6 Cl, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Problems encountered parsing data fields\n",
      "[00:24:55] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:55] Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 364981\n",
      "[00:24:55] ERROR: Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:55] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:24:55] Explicit valence for atom # 6 Cl, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 345725\n",
      "[00:24:55] ERROR: Explicit valence for atom # 6 Cl, 1, is greater than permitted\n",
      "[00:24:55] ERROR: Problems encountered parsing data fields\n",
      "[00:24:55] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:55] Explicit valence for atom # 57 N greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 430073\n",
      "[00:24:55] ERROR: Explicit valence for atom # 57 N greater than permitted\n",
      "[00:24:55] Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:55] ERROR: Could not sanitize molecule ending on line 169695\n",
      "[00:24:55] ERROR: Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:55] Both bonds on one end of an atropisomer are on the same side - atoms is : 3\n",
      "[00:24:56] Explicit valence for atom # 4 Cl, 1, is greater than permitted\n",
      "[00:24:56] ERROR: Could not sanitize molecule ending on line 174828\n",
      "[00:24:56] ERROR: Explicit valence for atom # 4 Cl, 1, is greater than permitted\n",
      "[00:24:56] Explicit valence for atom # 4 N greater than permitted\n",
      "[00:24:56] ERROR: Could not sanitize molecule ending on line 396163\n",
      "[00:24:56] ERROR: Explicit valence for atom # 4 N greater than permitted\n",
      "[00:24:56] Explicit valence for atom # 4 N greater than permitted\n",
      "[00:24:56] ERROR: Could not sanitize molecule ending on line 396330\n",
      "[00:24:56] ERROR: Explicit valence for atom # 4 N greater than permitted\n",
      "[00:24:56] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:56] ERROR: Could not sanitize molecule ending on line 408007\n",
      "[00:24:56] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:56] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:56] ERROR: Could not sanitize molecule ending on line 408100\n",
      "[00:24:56] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:56] Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[00:24:56] ERROR: Could not sanitize molecule ending on line 408259\n",
      "[00:24:56] ERROR: Explicit valence for atom # 15 N, 4, is greater than permitted\n",
      "[00:24:56] Explicit valence for atom # 57 N greater than permitted\n",
      "[00:24:56] ERROR: Could not sanitize molecule ending on line 430073\n",
      "[00:24:56] ERROR: Explicit valence for atom # 57 N greater than permitted\n",
      "[00:24:56] ERROR: Problems encountered parsing data fields\n",
      "[00:24:56] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:56] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:24:56] ERROR: Problems encountered parsing data fields\n",
      "[00:24:56] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:56] Explicit valence for atom # 30 B, 4, is greater than permitted\n",
      "[00:24:56] ERROR: Could not sanitize molecule ending on line 202405\n",
      "[00:24:56] ERROR: Explicit valence for atom # 30 B, 4, is greater than permitted\n",
      "[00:24:56] ERROR: Problems encountered parsing data fields\n",
      "[00:24:56] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:56] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[00:24:56] ERROR: Problems encountered parsing data fields\n",
      "[00:24:56] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:56] Both bonds on one end of an atropisomer are on the same side - atoms is : 11\n",
      "[00:24:56] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:56] ERROR: Could not sanitize molecule ending on line 638226\n",
      "[00:24:56] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:56] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[00:24:56] Both bonds on one end of an atropisomer are on the same side - atoms is : 11\n",
      "[00:24:56] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 24 ignored\n",
      "[00:24:56] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:56] ERROR: Could not sanitize molecule ending on line 638226\n",
      "[00:24:56] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:57] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 24 ignored\n",
      "[00:24:57] Explicit valence for atom # 34 N, 4, is greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 246485\n",
      "[00:24:57] ERROR: Explicit valence for atom # 34 N, 4, is greater than permitted\n",
      "[00:24:57] Explicit valence for atom # 2 N, 3, is greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 733034\n",
      "[00:24:57] ERROR: Explicit valence for atom # 2 N, 3, is greater than permitted\n",
      "[00:24:57] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 658223\n",
      "[00:24:57] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:57] Explicit valence for atom # 2 N, 3, is greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 733034\n",
      "[00:24:57] ERROR: Explicit valence for atom # 2 N, 3, is greater than permitted\n",
      "[00:24:57] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 9 ignored\n",
      "[00:24:57] Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 288009\n",
      "[00:24:57] ERROR: Explicit valence for atom # 1 O, 3, is greater than permitted\n",
      "[00:24:57] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 694403\n",
      "[00:24:57] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:57] Explicit valence for atom # 13 N greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 841292\n",
      "[00:24:57] ERROR: Explicit valence for atom # 13 N greater than permitted\n",
      "[00:24:57] Explicit valence for atom # 37 F, 2, is greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 848361\n",
      "[00:24:57] ERROR: Explicit valence for atom # 37 F, 2, is greater than permitted\n",
      "[00:24:57] Explicit valence for atom # 41 N, 3, is greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 848575\n",
      "[00:24:57] ERROR: Explicit valence for atom # 41 N, 3, is greater than permitted\n",
      "[00:24:57] Explicit valence for atom # 4 N greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 857354\n",
      "[00:24:57] ERROR: Explicit valence for atom # 4 N greater than permitted\n",
      "[00:24:57] Explicit valence for atom # 1 Al, 5, is greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 883454\n",
      "[00:24:57] ERROR: Explicit valence for atom # 1 Al, 5, is greater than permitted\n",
      "[00:24:57] Explicit valence for atom # 28 N greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 307505\n",
      "[00:24:57] ERROR: Explicit valence for atom # 28 N greater than permitted\n",
      "[00:24:57] Explicit valence for atom # 13 N greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 841292\n",
      "[00:24:57] ERROR: Explicit valence for atom # 13 N greater than permitted\n",
      "[00:24:57] Explicit valence for atom # 3 N greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 320221\n",
      "[00:24:57] ERROR: Explicit valence for atom # 3 N greater than permitted\n",
      "[00:24:57] Both bonds on one end of an atropisomer are on the same side - atoms is : 16\n",
      "[00:24:57] Explicit valence for atom # 37 F, 2, is greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 848361\n",
      "[00:24:57] ERROR: Explicit valence for atom # 37 F, 2, is greater than permitted\n",
      "[00:24:57] Explicit valence for atom # 41 N, 3, is greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 848575\n",
      "[00:24:57] ERROR: Explicit valence for atom # 41 N, 3, is greater than permitted\n",
      "[00:24:57] Explicit valence for atom # 4 N greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 857354\n",
      "[00:24:57] ERROR: Explicit valence for atom # 4 N greater than permitted\n",
      "[00:24:57] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 337952\n",
      "[00:24:57] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:57] Explicit valence for atom # 0 Cl, 1, is greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 338600\n",
      "[00:24:57] ERROR: Explicit valence for atom # 0 Cl, 1, is greater than permitted\n",
      "[00:24:57] Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 364981\n",
      "[00:24:57] ERROR: Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:57] Explicit valence for atom # 1 Al, 5, is greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 883454\n",
      "[00:24:57] ERROR: Explicit valence for atom # 1 Al, 5, is greater than permitted\n",
      "[00:24:57] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:57] ERROR: Could not sanitize molecule ending on line 941774\n",
      "[00:24:57] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:57] Both bonds on one end of an atropisomer are on the same side - atoms is : 16\n",
      "[00:24:58] ERROR: Problems encountered parsing data fields\n",
      "[00:24:58] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:58] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 33 ignored\n",
      "[00:24:58] Both bonds on one end of an atropisomer are on the same side - atoms is : 16\n",
      "[00:24:58] ERROR: Problems encountered parsing data fields\n",
      "[00:24:58] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:58] ERROR: Problems encountered parsing data fields\n",
      "[00:24:58] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:58] ERROR: Problems encountered parsing data fields\n",
      "[00:24:58] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:58] ERROR: Problems encountered parsing data fields\n",
      "[00:24:58] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:58] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 33 ignored\n",
      "[00:24:58] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 9 ignored\n",
      "[00:24:58] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 977439\n",
      "[00:24:58] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:58] ERROR: Problems encountered parsing data fields\n",
      "[00:24:58] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:58] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 941774\n",
      "[00:24:58] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:58] ERROR: Problems encountered parsing data fields\n",
      "[00:24:58] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:58] Both bonds on one end of an atropisomer are on the same side - atoms is : 6\n",
      "[00:24:58] ERROR: Problems encountered parsing data fields\n",
      "[00:24:58] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:58] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 33 ignored\n",
      "[00:24:58] ERROR: Problems encountered parsing data fields\n",
      "[00:24:58] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:58] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 9 ignored\n",
      "[00:24:58] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 977439\n",
      "[00:24:58] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:24:58] ERROR: Problems encountered parsing data fields\n",
      "[00:24:58] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:58] Explicit valence for atom # 13 N greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1048788\n",
      "[00:24:58] ERROR: Explicit valence for atom # 13 N greater than permitted\n",
      "[00:24:58] Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1069952\n",
      "[00:24:58] ERROR: Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:58] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[00:24:58] [00:24:58] Both bonds on one end of an atropisomer are on the same side - atoms is : 11\n",
      "Explicit valence for atom # 13 N greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1048788\n",
      "[00:24:58] ERROR: Explicit valence for atom # 13 N greater than permitted\n",
      "[00:24:58] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1040334\n",
      "[00:24:58] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:58] Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1069952\n",
      "[00:24:58] ERROR: Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:58] Explicit valence for atom # 25 N greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1116930\n",
      "[00:24:58] ERROR: Explicit valence for atom # 25 N greater than permitted\n",
      "[00:24:58] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 24 ignored\n",
      "[00:24:58] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 658223\n",
      "[00:24:58] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:58] Explicit valence for atom # 25 N greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1116930\n",
      "[00:24:58] ERROR: Explicit valence for atom # 25 N greater than permitted\n",
      "[00:24:58] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 9 ignored\n",
      "[00:24:58] Explicit valence for atom # 2 N, 3, is greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1127329\n",
      "[00:24:58] ERROR: Explicit valence for atom # 2 N, 3, is greater than permitted\n",
      "[00:24:58] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 694403\n",
      "[00:24:58] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:24:58] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 15 ignored\n",
      "[00:24:58] Can't kekulize mol.  Unkekulized atoms: 13 14 15 16 17\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1219435\n",
      "[00:24:58] ERROR: Can't kekulize mol.  Unkekulized atoms: 13 14 15 16 17\n",
      "[00:24:58] Explicit valence for atom # 0 N greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1227479\n",
      "[00:24:58] ERROR: Explicit valence for atom # 0 N greater than permitted\n",
      "[00:24:58] Can't kekulize mol.  Unkekulized atoms: 118 119 120 121 122\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1244632\n",
      "[00:24:58] ERROR: Can't kekulize mol.  Unkekulized atoms: 118 119 120 121 122\n",
      "[00:24:58] Explicit valence for atom # 13 N greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1206186\n",
      "[00:24:58] ERROR: Explicit valence for atom # 13 N greater than permitted\n",
      "[00:24:58] Explicit valence for atom # 37 F, 2, is greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1209917\n",
      "[00:24:58] ERROR: Explicit valence for atom # 37 F, 2, is greater than permitted\n",
      "[00:24:58] ERROR: Problems encountered parsing data fields\n",
      "[00:24:58] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:58] Can't kekulize mol.  Unkekulized atoms: 14 15 16 17 18\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1253657\n",
      "[00:24:58] ERROR: Can't kekulize mol.  Unkekulized atoms: 14 15 16 17 18\n",
      "[00:24:58] Explicit valence for atom # 41 N, 3, is greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1213226\n",
      "[00:24:58] ERROR: Explicit valence for atom # 41 N, 3, is greater than permitted\n",
      "[00:24:58] Explicit valence for atom # 20 N greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1255408\n",
      "[00:24:58] ERROR: Explicit valence for atom # 20 N greater than permitted\n",
      "[00:24:58] Explicit valence for atom # 2 N greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1256550\n",
      "[00:24:58] ERROR: Explicit valence for atom # 2 N greater than permitted\n",
      "[00:24:58] Can't kekulize mol.  Unkekulized atoms: 210 211 212 213 214\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1257363\n",
      "[00:24:58] ERROR: Can't kekulize mol.  Unkekulized atoms: 210 211 212 213 214\n",
      "[00:24:58] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 15 ignored\n",
      "[00:24:58] Can't kekulize mol.  Unkekulized atoms: 13 14 15 16 17\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1219435\n",
      "[00:24:58] ERROR: Can't kekulize mol.  Unkekulized atoms: 13 14 15 16 17\n",
      "[00:24:58] Explicit valence for atom # 4 N greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1223934\n",
      "[00:24:58] ERROR: Explicit valence for atom # 4 N greater than permitted\n",
      "[00:24:58] Explicit valence for atom # 0 N greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1227479\n",
      "[00:24:58] ERROR: Explicit valence for atom # 0 N greater than permitted\n",
      "[00:24:58] Can't kekulize mol.  Unkekulized atoms: 5 6 7 8 9 10 11 12 13\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1277807\n",
      "[00:24:58] ERROR: Can't kekulize mol.  Unkekulized atoms: 5 6 7 8 9 10 11 12 13\n",
      "[00:24:58] Explicit valence for atom # 1 Al, 5, is greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1245775\n",
      "[00:24:58] ERROR: Explicit valence for atom # 1 Al, 5, is greater than permitted\n",
      "[00:24:58] Can't kekulize mol.  Unkekulized atoms: 118 119 120 121 122\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1244632\n",
      "[00:24:58] ERROR: Can't kekulize mol.  Unkekulized atoms: 118 119 120 121 122\n",
      "[00:24:58] ERROR: Problems encountered parsing data fields\n",
      "[00:24:58] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:58] Can't kekulize mol.  Unkekulized atoms: 14 15 16 17 18\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1253657\n",
      "[00:24:58] ERROR: Can't kekulize mol.  Unkekulized atoms: 14 15 16 17 18\n",
      "[00:24:58] ERROR: Problems encountered parsing data fields\n",
      "[00:24:58] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:58] Explicit valence for atom # 20 N greater than permitted\n",
      "[00:24:58] ERROR: Could not sanitize molecule ending on line 1255408\n",
      "[00:24:58] ERROR: Explicit valence for atom # 20 N greater than permitted\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 15 16 17 18 19\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1302423\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 15 16 17 18 19\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 71 72 73 74 75 76 77 78 79\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1303525\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 71 72 73 74 75 76 77 78 79\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 82 83 84 85 86\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1303795\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 82 83 84 85 86\n",
      "[00:24:59] Explicit valence for atom # 3 N greater than permitted\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1310813\n",
      "[00:24:59] ERROR: Explicit valence for atom # 3 N greater than permitted\n",
      "[00:24:59] Explicit valence for atom # 2 N greater than permitted\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1256550\n",
      "[00:24:59] ERROR: Explicit valence for atom # 2 N greater than permitted\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 43 44 45 46 47 48 49 50 51\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1311107\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 43 44 45 46 47 48 49 50 51\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 210 211 212 213 214\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1257363\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 210 211 212 213 214\n",
      "[00:24:59] ERROR: Problems encountered parsing data fields\n",
      "[00:24:59] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:59] ERROR: Problems encountered parsing data fields\n",
      "[00:24:59] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:59] ERROR: Problems encountered parsing data fields\n",
      "[00:24:59] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:59] ERROR: Problems encountered parsing data fields\n",
      "[00:24:59] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:59] ERROR: Problems encountered parsing data fields\n",
      "[00:24:59] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 15 16 17 18 19 20 21 22 23\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1312494\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 15 16 17 18 19 20 21 22 23\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 118 119 120 121 122\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1313555\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 118 119 120 121 122\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 3 4 5 7 8 9 10\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1316972\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 3 4 5 7 8 9 10\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 5 6 8 9 10 11 12 14 15\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1320577\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 5 6 8 9 10 11 12 14 15\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 6 7 8 9 10 11 12 13 14\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1320644\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 6 7 8 9 10 11 12 13 14\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 1 2 3 4 5 6 7 8 22\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1321031\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 1 2 3 4 5 6 7 8 22\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 5 6 7 8 9 10 11 12 13\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1277807\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 5 6 7 8 9 10 11 12 13\n",
      "[00:24:59] ERROR: Problems encountered parsing data fields\n",
      "[00:24:59] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 15 16 17 18 19\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1302423\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 15 16 17 18 19\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 71 72 73 74 75 76 77 78 79\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1303525\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 71 72 73 74 75 76 77 78 79\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 82 83 84 85 86\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1303795\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 82 83 84 85 86\n",
      "[00:24:59] Explicit valence for atom # 3 N greater than permitted\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1310813\n",
      "[00:24:59] ERROR: Explicit valence for atom # 3 N greater than permitted\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 43 44 45 46 47 48 49 50 51\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1311107\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 43 44 45 46 47 48 49 50 51\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 15 16 17 18 19 20 21 22 23\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1312494\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 15 16 17 18 19 20 21 22 23\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 118 119 120 121 122\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1313555\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 118 119 120 121 122\n",
      "[00:24:59] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 3 4 5 7 8 9 10\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1316972\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 3 4 5 7 8 9 10\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 5 6 8 9 10 11 12 14 15\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1320577\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 5 6 8 9 10 11 12 14 15\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 6 7 8 9 10 11 12 13 14\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1320644\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 6 7 8 9 10 11 12 13 14\n",
      "[00:24:59] Can't kekulize mol.  Unkekulized atoms: 1 2 3 4 5 6 7 8 22\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1321031\n",
      "[00:24:59] ERROR: Can't kekulize mol.  Unkekulized atoms: 1 2 3 4 5 6 7 8 22\n",
      "[00:24:59] Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1398500\n",
      "[00:24:59] ERROR: Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:59] Explicit valence for atom # 13 N greater than permitted\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1358583\n",
      "[00:24:59] ERROR: Explicit valence for atom # 13 N greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:24:59] Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1384526\n",
      "[00:24:59] ERROR: Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:59] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:24:59] Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1398500\n",
      "[00:24:59] ERROR: Explicit valence for atom # 8 N greater than permitted\n",
      "[00:24:59] Explicit valence for atom # 25 N greater than permitted\n",
      "[00:24:59] ERROR: Could not sanitize molecule ending on line 1430198\n",
      "[00:24:59] ERROR: Explicit valence for atom # 25 N greater than permitted\n",
      "[00:24:59] ERROR: Problems encountered parsing data fields\n",
      "[00:24:59] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:59] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 33 ignored\n",
      "[00:24:59] Both bonds on one end of an atropisomer are on the same side - atoms is : 16\n",
      "[00:24:59] ERROR: Problems encountered parsing data fields\n",
      "[00:24:59] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:59] ERROR: Problems encountered parsing data fields\n",
      "[00:24:59] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:59] ERROR: Problems encountered parsing data fields\n",
      "[00:24:59] ERROR: moving to the beginning of the next molecule\n",
      "[00:24:59] ERROR: Problems encountered parsing data fields\n",
      "[00:24:59] ERROR: moving to the beginning of the next molecule\n",
      "[00:25:00] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 15 ignored\n",
      "[00:25:00] Explicit valence for atom # 0 N greater than permitted\n",
      "[00:25:00] ERROR: Could not sanitize molecule ending on line 1544502\n",
      "[00:25:00] ERROR: Explicit valence for atom # 0 N greater than permitted\n",
      "[00:25:00] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 18 ignored\n",
      "[00:25:00] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 26 ignored\n",
      "[00:25:00] Can't kekulize mol.  Unkekulized atoms: 14 15 16 17 18\n",
      "[00:25:00] ERROR: Could not sanitize molecule ending on line 1580428\n",
      "[00:25:00] ERROR: Can't kekulize mol.  Unkekulized atoms: 14 15 16 17 18\n",
      "[00:25:00] Explicit valence for atom # 20 N greater than permitted\n",
      "[00:25:00] ERROR: Could not sanitize molecule ending on line 1581681\n",
      "[00:25:00] ERROR: Explicit valence for atom # 20 N greater than permitted\n",
      "[00:25:00] Can't kekulize mol.  Unkekulized atoms: 210 211 212 213 214\n",
      "[00:25:00] ERROR: Could not sanitize molecule ending on line 1586132\n",
      "[00:25:00] ERROR: Can't kekulize mol.  Unkekulized atoms: 210 211 212 213 214\n",
      "[00:25:00] Can't kekulize mol.  Unkekulized atoms: 5 6 7 8 9 10 11 12 13\n",
      "[00:25:00] ERROR: Could not sanitize molecule ending on line 1598713\n",
      "[00:25:00] ERROR: Can't kekulize mol.  Unkekulized atoms: 5 6 7 8 9 10 11 12 13\n",
      "[00:25:00] Explicit valence for atom # 2 N greater than permitted\n",
      "[00:25:00] ERROR: Could not sanitize molecule ending on line 1617196\n",
      "[00:25:00] ERROR: Explicit valence for atom # 2 N greater than permitted\n",
      "[00:25:00] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 18 ignored\n",
      "[00:25:00] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 26 ignored\n",
      "[00:25:00] Can't kekulize mol.  Unkekulized atoms: 5 6 8 9 10 11 12 14 15\n",
      "[00:25:00] ERROR: Could not sanitize molecule ending on line 1647052\n",
      "[00:25:00] ERROR: Can't kekulize mol.  Unkekulized atoms: 5 6 8 9 10 11 12 14 15\n",
      "[00:25:00] ERROR: Problems encountered parsing data fields\n",
      "[00:25:00] ERROR: moving to the beginning of the next molecule\n",
      "[00:25:00] Can't kekulize mol.  Unkekulized atoms: 71 72 73 74 75 76 77 78 79\n",
      "[00:25:00] ERROR: Could not sanitize molecule ending on line 1717577\n",
      "[00:25:00] ERROR: Can't kekulize mol.  Unkekulized atoms: 71 72 73 74 75 76 77 78 79\n",
      "[00:25:00] Can't kekulize mol.  Unkekulized atoms: 15 16 17 18 19\n",
      "[00:25:00] ERROR: Could not sanitize molecule ending on line 1718798\n",
      "[00:25:00] ERROR: Can't kekulize mol.  Unkekulized atoms: 15 16 17 18 19\n",
      "[00:25:00] Can't kekulize mol.  Unkekulized atoms: 82 83 84 85 86\n",
      "[00:25:00] ERROR: Could not sanitize molecule ending on line 1720975\n",
      "[00:25:00] ERROR: Can't kekulize mol.  Unkekulized atoms: 82 83 84 85 86\n",
      "[00:25:00] Can't kekulize mol.  Unkekulized atoms: 43 44 45 46 47 48 49 50 51\n",
      "[00:25:00] ERROR: Could not sanitize molecule ending on line 1721222\n",
      "[00:25:00] ERROR: Can't kekulize mol.  Unkekulized atoms: 43 44 45 46 47 48 49 50 51\n",
      "[00:25:00] Can't kekulize mol.  Unkekulized atoms: 118 119 120 121 122\n",
      "[00:25:00] ERROR: Could not sanitize molecule ending on line 1725345\n",
      "[00:25:00] ERROR: Can't kekulize mol.  Unkekulized atoms: 118 119 120 121 122\n",
      "[00:25:00] Explicit valence for atom # 3 N greater than permitted\n",
      "[00:25:00] ERROR: Could not sanitize molecule ending on line 1726015\n",
      "[00:25:00] ERROR: Explicit valence for atom # 3 N greater than permitted\n",
      "[00:25:00] Can't kekulize mol.  Unkekulized atoms: 15 16 17 18 19 20 21 22 23\n",
      "[00:25:00] ERROR: Could not sanitize molecule ending on line 1727801\n",
      "[00:25:00] ERROR: Can't kekulize mol.  Unkekulized atoms: 15 16 17 18 19 20 21 22 23\n",
      "[00:25:00] Explicit valence for atom # 2 N greater than permitted\n",
      "[00:25:00] ERROR: Could not sanitize molecule ending on line 1831231\n",
      "[00:25:00] ERROR: Explicit valence for atom # 2 N greater than permitted\n",
      "[00:25:00] Can't kekulize mol.  Unkekulized atoms: 3 4 5 7 8 9 10\n",
      "[00:25:00] ERROR: Could not sanitize molecule ending on line 1736715\n",
      "[00:25:00] ERROR: Can't kekulize mol.  Unkekulized atoms: 3 4 5 7 8 9 10\n",
      "[00:25:00] Can't kekulize mol.  Unkekulized atoms: 6 7 8 9 10 11 12 13 14\n",
      "[00:25:00] ERROR: Could not sanitize molecule ending on line 1741999\n",
      "[00:25:00] ERROR: Can't kekulize mol.  Unkekulized atoms: 6 7 8 9 10 11 12 13 14\n",
      "[00:25:01] Can't kekulize mol.  Unkekulized atoms: 1 2 3 4 5 6 7 8 22\n",
      "[00:25:01] ERROR: Could not sanitize molecule ending on line 1745137\n",
      "[00:25:01] ERROR: Can't kekulize mol.  Unkekulized atoms: 1 2 3 4 5 6 7 8 22\n",
      "[00:25:01] Explicit valence for atom # 2 N greater than permitted\n",
      "[00:25:01] ERROR: Could not sanitize molecule ending on line 1831231\n",
      "[00:25:01] ERROR: Explicit valence for atom # 2 N greater than permitted\n",
      "[00:25:01] Can't kekulize mol.  Unkekulized atoms: 13 14 15 16 17\n",
      "[00:25:01] ERROR: Could not sanitize molecule ending on line 1796710\n",
      "[00:25:01] ERROR: Can't kekulize mol.  Unkekulized atoms: 13 14 15 16 17\n",
      "[00:25:01] Can't kekulize mol.  Unkekulized atoms: 118 119 120 121 122\n",
      "[00:25:01] ERROR: Could not sanitize molecule ending on line 1799749\n",
      "[00:25:01] ERROR: Can't kekulize mol.  Unkekulized atoms: 118 119 120 121 122\n",
      "[00:25:01] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:01] Explicit valence for atom # 8 N greater than permitted\n",
      "[00:25:01] ERROR: Could not sanitize molecule ending on line 1841886\n",
      "[00:25:01] ERROR: Explicit valence for atom # 8 N greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n",
      "  已处理 20000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:25:02] ERROR: Problems encountered parsing data fields\n",
      "[00:25:02] ERROR: moving to the beginning of the next molecule\n",
      "[00:25:02] ERROR: Problems encountered parsing data fields\n",
      "[00:25:02] ERROR: moving to the beginning of the next molecule\n",
      "[00:25:02] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 18 ignored\n",
      "[00:25:02] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 6 ignored\n",
      "[00:25:02] Both bonds on one end of an atropisomer are on the same side - atoms is : 11\n",
      "[00:25:02] Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:25:02] ERROR: Could not sanitize molecule ending on line 1040334\n",
      "[00:25:02] ERROR: Explicit valence for atom # 0 F, 1, is greater than permitted\n",
      "[00:25:02] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 24 ignored\n",
      "[00:25:02] Explicit valence for atom # 2 N, 3, is greater than permitted\n",
      "[00:25:02] ERROR: Could not sanitize molecule ending on line 1127329\n",
      "[00:25:02] ERROR: Explicit valence for atom # 2 N, 3, is greater than permitted\n",
      "[00:25:02] Explicit valence for atom # 2 N greater than permitted\n",
      "[00:25:02] ERROR: Could not sanitize molecule ending on line 2209219\n",
      "[00:25:02] ERROR: Explicit valence for atom # 2 N greater than permitted\n",
      "[00:25:03] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 26 ignored\n",
      "[00:25:03] Explicit valence for atom # 13 N greater than permitted\n",
      "[00:25:03] ERROR: Could not sanitize molecule ending on line 1206186\n",
      "[00:25:03] ERROR: Explicit valence for atom # 13 N greater than permitted\n",
      "[00:25:03] Explicit valence for atom # 37 F, 2, is greater than permitted\n",
      "[00:25:03] ERROR: Could not sanitize molecule ending on line 1209917\n",
      "[00:25:03] ERROR: Explicit valence for atom # 37 F, 2, is greater than permitted\n",
      "[00:25:03] ERROR: Problems encountered parsing data fields\n",
      "[00:25:03] ERROR: moving to the beginning of the next molecule\n",
      "[00:25:03] Explicit valence for atom # 41 N, 3, is greater than permitted\n",
      "[00:25:03] ERROR: Could not sanitize molecule ending on line 1213226\n",
      "[00:25:03] ERROR: Explicit valence for atom # 41 N, 3, is greater than permitted\n",
      "[00:25:03] Explicit valence for atom # 4 N greater than permitted\n",
      "[00:25:03] ERROR: Could not sanitize molecule ending on line 1223934\n",
      "[00:25:03] ERROR: Explicit valence for atom # 4 N greater than permitted\n",
      "[00:25:03] Explicit valence for atom # 1 Al, 5, is greater than permitted\n",
      "[00:25:03] ERROR: Could not sanitize molecule ending on line 1245775\n",
      "[00:25:03] ERROR: Explicit valence for atom # 1 Al, 5, is greater than permitted\n",
      "[00:25:03] ERROR: Problems encountered parsing data fields\n",
      "[00:25:03] ERROR: moving to the beginning of the next molecule\n",
      "[00:25:03] ERROR: Problems encountered parsing data fields\n",
      "[00:25:03] ERROR: moving to the beginning of the next molecule\n",
      "[00:25:03] ERROR: Problems encountered parsing data fields\n",
      "[00:25:03] ERROR: moving to the beginning of the next molecule\n",
      "[00:25:03] ERROR: Problems encountered parsing data fields\n",
      "[00:25:03] ERROR: moving to the beginning of the next molecule\n",
      "[00:25:03] ERROR: Problems encountered parsing data fields\n",
      "[00:25:03] ERROR: moving to the beginning of the next molecule\n",
      "[00:25:03] ERROR: Problems encountered parsing data fields\n",
      "[00:25:03] ERROR: moving to the beginning of the next molecule\n",
      "[00:25:03] ERROR: Problems encountered parsing data fields\n",
      "[00:25:03] ERROR: moving to the beginning of the next molecule\n",
      "[00:25:03] ERROR: Problems encountered parsing data fields\n",
      "[00:25:03] ERROR: moving to the beginning of the next molecule\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:25:03] Explicit valence for atom # 13 N greater than permitted\n",
      "[00:25:03] ERROR: Could not sanitize molecule ending on line 1358583\n",
      "[00:25:03] ERROR: Explicit valence for atom # 13 N greater than permitted\n",
      "[00:25:03] Explicit valence for atom # 8 N greater than permitted\n",
      "[00:25:03] ERROR: Could not sanitize molecule ending on line 1384526\n",
      "[00:25:03] ERROR: Explicit valence for atom # 8 N greater than permitted\n",
      "[00:25:03] Explicit valence for atom # 25 N greater than permitted\n",
      "[00:25:03] ERROR: Could not sanitize molecule ending on line 1430198\n",
      "[00:25:03] ERROR: Explicit valence for atom # 25 N greater than permitted\n",
      "[00:25:03] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 15 ignored\n",
      "[00:25:03] Explicit valence for atom # 0 N greater than permitted\n",
      "[00:25:03] ERROR: Could not sanitize molecule ending on line 1544502\n",
      "[00:25:03] ERROR: Explicit valence for atom # 0 N greater than permitted\n",
      "[00:25:03] Can't kekulize mol.  Unkekulized atoms: 14 15 16 17 18\n",
      "[00:25:03] ERROR: Could not sanitize molecule ending on line 1580428\n",
      "[00:25:03] ERROR: Can't kekulize mol.  Unkekulized atoms: 14 15 16 17 18\n",
      "[00:25:03] Explicit valence for atom # 20 N greater than permitted\n",
      "[00:25:03] ERROR: Could not sanitize molecule ending on line 1581681\n",
      "[00:25:03] ERROR: Explicit valence for atom # 20 N greater than permitted\n",
      "[00:25:03] Can't kekulize mol.  Unkekulized atoms: 210 211 212 213 214\n",
      "[00:25:03] ERROR: Could not sanitize molecule ending on line 1586132\n",
      "[00:25:03] ERROR: Can't kekulize mol.  Unkekulized atoms: 210 211 212 213 214\n",
      "[00:25:03] Can't kekulize mol.  Unkekulized atoms: 5 6 7 8 9 10 11 12 13\n",
      "[00:25:03] ERROR: Could not sanitize molecule ending on line 1598713\n",
      "[00:25:03] ERROR: Can't kekulize mol.  Unkekulized atoms: 5 6 7 8 9 10 11 12 13\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:25:03] Explicit valence for atom # 2 N greater than permitted\n",
      "[00:25:03] ERROR: Could not sanitize molecule ending on line 1617196\n",
      "[00:25:03] ERROR: Explicit valence for atom # 2 N greater than permitted\n",
      "[00:25:04] Can't kekulize mol.  Unkekulized atoms: 5 6 8 9 10 11 12 14 15\n",
      "[00:25:04] ERROR: Could not sanitize molecule ending on line 1647052\n",
      "[00:25:04] ERROR: Can't kekulize mol.  Unkekulized atoms: 5 6 8 9 10 11 12 14 15\n",
      "[00:25:04] Can't kekulize mol.  Unkekulized atoms: 71 72 73 74 75 76 77 78 79\n",
      "[00:25:04] ERROR: Could not sanitize molecule ending on line 1717577\n",
      "[00:25:04] ERROR: Can't kekulize mol.  Unkekulized atoms: 71 72 73 74 75 76 77 78 79\n",
      "[00:25:04] Can't kekulize mol.  Unkekulized atoms: 15 16 17 18 19\n",
      "[00:25:04] ERROR: Could not sanitize molecule ending on line 1718798\n",
      "[00:25:04] ERROR: Can't kekulize mol.  Unkekulized atoms: 15 16 17 18 19\n",
      "[00:25:04] Can't kekulize mol.  Unkekulized atoms: 82 83 84 85 86\n",
      "[00:25:04] ERROR: Could not sanitize molecule ending on line 1720975\n",
      "[00:25:04] ERROR: Can't kekulize mol.  Unkekulized atoms: 82 83 84 85 86\n",
      "[00:25:04] Can't kekulize mol.  Unkekulized atoms: 43 44 45 46 47 48 49 50 51\n",
      "[00:25:04] ERROR: Could not sanitize molecule ending on line 1721222\n",
      "[00:25:04] ERROR: Can't kekulize mol.  Unkekulized atoms: 43 44 45 46 47 48 49 50 51\n",
      "[00:25:04] Can't kekulize mol.  Unkekulized atoms: 118 119 120 121 122\n",
      "[00:25:04] ERROR: Could not sanitize molecule ending on line 1725345\n",
      "[00:25:04] ERROR: Can't kekulize mol.  Unkekulized atoms: 118 119 120 121 122\n",
      "[00:25:04] Explicit valence for atom # 3 N greater than permitted\n",
      "[00:25:04] ERROR: Could not sanitize molecule ending on line 1726015\n",
      "[00:25:04] ERROR: Explicit valence for atom # 3 N greater than permitted\n",
      "[00:25:04] Can't kekulize mol.  Unkekulized atoms: 15 16 17 18 19 20 21 22 23\n",
      "[00:25:04] ERROR: Could not sanitize molecule ending on line 1727801\n",
      "[00:25:04] ERROR: Can't kekulize mol.  Unkekulized atoms: 15 16 17 18 19 20 21 22 23\n",
      "[00:25:04] Can't kekulize mol.  Unkekulized atoms: 3 4 5 7 8 9 10\n",
      "[00:25:04] ERROR: Could not sanitize molecule ending on line 1736715\n",
      "[00:25:04] ERROR: Can't kekulize mol.  Unkekulized atoms: 3 4 5 7 8 9 10\n",
      "[00:25:04] Can't kekulize mol.  Unkekulized atoms: 6 7 8 9 10 11 12 13 14\n",
      "[00:25:04] ERROR: Could not sanitize molecule ending on line 1741999\n",
      "[00:25:04] ERROR: Can't kekulize mol.  Unkekulized atoms: 6 7 8 9 10 11 12 13 14\n",
      "[00:25:04] Can't kekulize mol.  Unkekulized atoms: 1 2 3 4 5 6 7 8 22\n",
      "[00:25:04] ERROR: Could not sanitize molecule ending on line 1745137\n",
      "[00:25:04] ERROR: Can't kekulize mol.  Unkekulized atoms: 1 2 3 4 5 6 7 8 22\n",
      "[00:25:04] Can't kekulize mol.  Unkekulized atoms: 13 14 15 16 17\n",
      "[00:25:04] ERROR: Could not sanitize molecule ending on line 1796710\n",
      "[00:25:04] ERROR: Can't kekulize mol.  Unkekulized atoms: 13 14 15 16 17\n",
      "[00:25:04] Can't kekulize mol.  Unkekulized atoms: 118 119 120 121 122\n",
      "[00:25:04] ERROR: Could not sanitize molecule ending on line 1799749\n",
      "[00:25:04] ERROR: Can't kekulize mol.  Unkekulized atoms: 118 119 120 121 122\n",
      "[00:25:04] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:04] Explicit valence for atom # 8 N greater than permitted\n",
      "[00:25:04] ERROR: Could not sanitize molecule ending on line 1841886\n",
      "[00:25:04] ERROR: Explicit valence for atom # 8 N greater than permitted\n",
      "[00:25:04] ERROR: Problems encountered parsing data fields\n",
      "[00:25:04] ERROR: moving to the beginning of the next molecule\n",
      "[00:25:04] ERROR: Problems encountered parsing data fields\n",
      "[00:25:04] ERROR: moving to the beginning of the next molecule\n",
      "[00:25:04] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 18 ignored\n",
      "[00:25:05] Explicit valence for atom # 2 N greater than permitted\n",
      "[00:25:05] ERROR: Could not sanitize molecule ending on line 2209219\n",
      "[00:25:05] ERROR: Explicit valence for atom # 2 N greater than permitted\n",
      "[00:25:05] Warning: ambiguous stereochemistry - overlapping neighbors  - at atom 26 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 20000 个分子...\n",
      "✓ 完成: 20798 分子, 压缩比: 0.07\n",
      "✓ 完成: 20798 分子, 压缩比: 0.07\n",
      "✓ 完成: 20674 分子, 压缩比: 0.07\n",
      "✓ 完成: 20674 分子, 压缩比: 0.07\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:   20.7s finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "批次 32 完成:\n",
      "  进度: 91.4%\n",
      "  累计处理分子: 37,494,555\n",
      "  平均速度: 5252.6 mol/s\n",
      "  成功文件: 121\n",
      "  失败文件: 7\n",
      "\n",
      "处理批次 33/35 (4 个文件)\n",
      "预处理: D104.sdf -> D104_unlimited.pkl.gz\n",
      "预处理: D021-1_3.sdf -> D021-1_3_unlimited.pkl.gz\n",
      "预处理: D104.sdf -> D104_unlimited.pkl.gz\n",
      "预处理: megx -6372.sdf -> megx -6372_unlimited.pkl.gz\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:25:15] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 9 ignored\n",
      "[00:25:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:25:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:25:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:25:15] Warning: ambiguous stereochemistry - opposing bonds have opposite wedging - at atom 1 ignored.\n",
      "[00:25:15] The 2 defining bonds for an atropisomer are co-planar - atoms are: 1 3\n",
      "[00:25:16] The 2 defining bonds for an atropisomer are co-planar - atoms are: 1 3\n",
      "[00:25:16] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 25 ignored\n",
      "[00:25:16] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:25:16] ERROR: Could not sanitize molecule ending on line 555351\n",
      "[00:25:16] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:25:16] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:25:16] ERROR: Could not sanitize molecule ending on line 555443\n",
      "[00:25:16] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:25:16] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:25:16] ERROR: Could not sanitize molecule ending on line 555537\n",
      "[00:25:16] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:25:16] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:25:16] ERROR: Could not sanitize molecule ending on line 555649\n",
      "[00:25:16] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:25:16] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:25:16] ERROR: Could not sanitize molecule ending on line 555745\n",
      "[00:25:16] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:25:16] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:25:16] ERROR: Could not sanitize molecule ending on line 555850\n",
      "[00:25:16] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:25:16] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:25:16] ERROR: Could not sanitize molecule ending on line 555940\n",
      "[00:25:16] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:25:16] Explicit valence for atom # 2 N, 4, is greater than permitted\n",
      "[00:25:16] ERROR: Could not sanitize molecule ending on line 556034\n",
      "[00:25:16] ERROR: Explicit valence for atom # 2 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 10000 个分子...\n",
      "  已处理 20000 个分子...\n",
      "✓ 完成: 6372 分子, 压缩比: 0.07\n",
      "  已处理 20000 个分子...\n",
      "✓ 完成: 19992 分子, 压缩比: 0.08\n",
      "✓ 完成: 26848 分子, 压缩比: 0.10\n",
      "✓ 完成: 26848 分子, 压缩比: 0.10\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:   15.1s finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "批次 33 完成:\n",
      "  进度: 94.3%\n",
      "  累计处理分子: 37,574,615\n",
      "  平均速度: 5252.7 mol/s\n",
      "  成功文件: 125\n",
      "  失败文件: 7\n",
      "\n",
      "处理批次 34/35 (4 个文件)\n",
      "预处理: macrox -4063.sdf -> macrox -4063_unlimited.pkl.gz\n",
      "预处理: D137-5007cpds.sdf -> D137-5007cpds_unlimited.pkl.gz\n",
      "预处理: macrox -4063.sdf -> macrox -4063_unlimited.pkl.gz\n",
      "跳过已存在文件: megx -6372_unlimited.pkl.gz\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 18 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 17 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 15 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 18 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 17 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 19 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 15 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 19 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 20 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 15 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 11 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 20 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 16 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 15 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:30] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 13 ignored\n",
      "[00:25:31] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[00:25:31] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 12 ignored\n",
      "[00:25:32] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 0 ignored\n",
      "[00:25:32] Warning: ambiguous stereochemistry - zero final chiral volume - at atom 0 ignored\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "✓ 完成: 4063 分子, 压缩比: 0.05\n",
      "✓ 完成: 5007 分子, 压缩比: 0.09\n",
      "✓ 完成: 4063 分子, 压缩比: 0.05\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   4 out of   4 | elapsed:    3.8s finished\n",
      "[Parallel(n_jobs=32)]: Using backend LokyBackend with 32 concurrent workers.\n",
      "[00:25:34] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:25:34] ERROR: Could not sanitize molecule ending on line 26941\n",
      "[00:25:34] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:25:34] Explicit valence for atom # 7 N, 4, is greater than permitted\n",
      "[00:25:34] ERROR: Could not sanitize molecule ending on line 26941\n",
      "[00:25:34] ERROR: Explicit valence for atom # 7 N, 4, is greater than permitted\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "批次 34 完成:\n",
      "  进度: 97.1%\n",
      "  累计处理分子: 37,587,748\n",
      "  平均速度: 5251.7 mol/s\n",
      "  成功文件: 128\n",
      "  失败文件: 8\n",
      "\n",
      "处理批次 35/35 (3 个文件)\n",
      "预处理: D059_2_3330_.sdf -> D059_2_3330__unlimited.pkl.gz\n",
      "预处理: D059_2_3330_.sdf -> D059_2_3330__unlimited.pkl.gz\n",
      "跳过已存在文件: D137-5007cpds_unlimited.pkl.gz\n",
      "✓ 完成: 3329 分子, 压缩比: 0.10\n",
      "✓ 完成: 3329 分子, 压缩比: 0.10\n",
      "批次 35 完成:\n",
      "  进度: 100.0%\n",
      "  累计处理分子: 37,594,406\n",
      "  平均速度: 5251.0 mol/s\n",
      "  成功文件: 130\n",
      "  失败文件: 9\n",
      "  保存中间日志: /home/zly/project/search_macro/preprocessed_molecules_unlimited/preprocessing_log_unlimited_batch_35.csv\n",
      "\n",
      "=== 无限制预处理完成 ===\n",
      "总预处理时间: 7159.54 秒\n",
      "成功处理文件: 130/139\n",
      "总分子数: 37,594,406\n",
      "平均预处理速度: 5250.9 mol/s\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=32)]: Done   3 out of   3 | elapsed:    2.2s finished\n"
     ]
    }
   ],
   "source": [
    "# 设置预处理参数\n",
    "N_JOBS = min(int(multiprocessing.cpu_count() * 0.8), 32)  # 限制最大32进程避免内存问题\n",
    "BATCH_SIZE = 4  # 每批处理4个文件（减少内存压力）\n",
    "COMPRESS_FILES = True  # 使用压缩节省空间\n",
    "\n",
    "print(f\"=== 批量无限制预处理SDF文件 ===\")\n",
    "print(f\"并行进程数: {N_JOBS}\")\n",
    "print(f\"批处理大小: {BATCH_SIZE}\")\n",
    "print(f\"使用压缩: {COMPRESS_FILES}\")\n",
    "print(f\"注意：现在处理所有分子，无数量限制\")\n",
    "print(f\"待处理文件数: {len(all_sdf_files)}\")\n",
    "\n",
    "# 分批处理文件（按大小排序，大文件优先）\n",
    "all_sdf_files.sort(key=lambda x: x.stat().st_size, reverse=True)\n",
    "file_batches = [all_sdf_files[i:i + BATCH_SIZE] for i in range(0, len(all_sdf_files), BATCH_SIZE)]\n",
    "print(f\"分为 {len(file_batches)} 个批次\")\n",
    "\n",
    "# 处理结果记录\n",
    "preprocessing_log = []\n",
    "total_molecules_processed = 0\n",
    "successful_files = []\n",
    "failed_files = []\n",
    "\n",
    "start_time = time.time()\n",
    "\n",
    "# 逐批并行预处理\n",
    "for batch_idx, file_batch in enumerate(file_batches):\n",
    "    print(f\"\\n处理批次 {batch_idx + 1}/{len(file_batches)} ({len(file_batch)} 个文件)\")\n",
    "    \n",
    "    # 并行预处理当前批次\n",
    "    batch_results = Parallel(\n",
    "        n_jobs=N_JOBS,\n",
    "        backend='loky',\n",
    "        verbose=1\n",
    "    )(\n",
    "        delayed(preprocess_sdf_unlimited)(\n",
    "            sdf_file, \n",
    "            preprocessed_dir, \n",
    "            COMPRESS_FILES\n",
    "        )\n",
    "        for sdf_file in file_batch\n",
    "    )\n",
    "    \n",
    "    # 记录批次结果\n",
    "    for sdf_file, (output_path, mol_count) in zip(file_batch, batch_results):\n",
    "        if output_path and mol_count > 0:\n",
    "            successful_files.append(str(output_path))\n",
    "            total_molecules_processed += mol_count\n",
    "            preprocessing_log.append({\n",
    "                'source_file': str(sdf_file.relative_to(project_root)),\n",
    "                'output_file': str(output_path.relative_to(preprocessed_dir)),\n",
    "                'molecules_processed': mol_count,\n",
    "                'status': 'success',\n",
    "                'batch': batch_idx + 1\n",
    "            })\n",
    "        else:\n",
    "            failed_files.append(str(sdf_file))\n",
    "            preprocessing_log.append({\n",
    "                'source_file': str(sdf_file.relative_to(project_root)),\n",
    "                'output_file': '',\n",
    "                'molecules_processed': 0,\n",
    "                'status': 'failed',\n",
    "                'batch': batch_idx + 1\n",
    "            })\n",
    "    \n",
    "    # 显示批次进度\n",
    "    elapsed_time = time.time() - start_time\n",
    "    progress = (batch_idx + 1) / len(file_batches) * 100\n",
    "    avg_speed = total_molecules_processed / elapsed_time if elapsed_time > 0 else 0\n",
    "    \n",
    "    print(f\"批次 {batch_idx + 1} 完成:\")\n",
    "    print(f\"  进度: {progress:.1f}%\")\n",
    "    print(f\"  累计处理分子: {total_molecules_processed:,}\")\n",
    "    print(f\"  平均速度: {avg_speed:.1f} mol/s\")\n",
    "    print(f\"  成功文件: {len(successful_files)}\")\n",
    "    print(f\"  失败文件: {len(failed_files)}\")\n",
    "    \n",
    "    # 保存中间结果\n",
    "    if (batch_idx + 1) % 5 == 0:  # 每5个批次保存一次\n",
    "        log_df = pd.DataFrame(preprocessing_log)\n",
    "        log_file = preprocessed_dir / f'preprocessing_log_unlimited_batch_{batch_idx + 1}.csv'\n",
    "        log_df.to_csv(log_file, index=False)\n",
    "        print(f\"  保存中间日志: {log_file}\")\n",
    "    \n",
    "    # 清理内存\n",
    "    gc.collect()\n",
    "\n",
    "total_preprocessing_time = time.time() - start_time\n",
    "\n",
    "print(f\"\\n=== 无限制预处理完成 ===\")\n",
    "print(f\"总预处理时间: {total_preprocessing_time:.2f} 秒\")\n",
    "print(f\"成功处理文件: {len(successful_files)}/{len(all_sdf_files)}\")\n",
    "print(f\"总分子数: {total_molecules_processed:,}\")\n",
    "print(f\"平均预处理速度: {total_molecules_processed/total_preprocessing_time:.1f} mol/s\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 4. 修复的大环内酯识别逻辑"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "支持的环大小: [12, 13, 14, 15, 16, 17, 18, 19, 20]\n",
      "初始化的分子列表: ['macrolactone_ring12_list', 'macrolactone_ring13_list', 'macrolactone_ring14_list', 'macrolactone_ring15_list', 'macrolactone_ring16_list', 'macrolactone_ring17_list', 'macrolactone_ring18_list', 'macrolactone_ring19_list', 'macrolactone_ring20_list']\n",
      "\n",
      "=== 测试增强版识别函数 ===\n",
      "找到 105 个无限制预处理文件\n",
      "测试文件: D001-02_500000_unlimited.pkl.gz\n",
      "加载 D001-02_500000_unlimited.pkl.gz: 500000 个分子\n",
      "  已处理 10000 个分子, 发现大环内酯: 0\n",
      "  已处理 20000 个分子, 发现大环内酯: 0\n",
      "  已处理 30000 个分子, 发现大环内酯: 0\n",
      "  已处理 40000 个分子, 发现大环内酯: 0\n",
      "  已处理 50000 个分子, 发现大环内酯: 0\n",
      "  已处理 60000 个分子, 发现大环内酯: 0\n",
      "  已处理 70000 个分子, 发现大环内酯: 0\n",
      "  已处理 80000 个分子, 发现大环内酯: 0\n",
      "  已处理 90000 个分子, 发现大环内酯: 0\n",
      "  已处理 100000 个分子, 发现大环内酯: 0\n",
      "  已处理 110000 个分子, 发现大环内酯: 0\n",
      "  已处理 120000 个分子, 发现大环内酯: 0\n",
      "  已处理 130000 个分子, 发现大环内酯: 0\n",
      "  已处理 140000 个分子, 发现大环内酯: 0\n",
      "  已处理 150000 个分子, 发现大环内酯: 0\n",
      "  已处理 160000 个分子, 发现大环内酯: 0\n",
      "  已处理 170000 个分子, 发现大环内酯: 0\n",
      "  已处理 180000 个分子, 发现大环内酯: 0\n",
      "  已处理 190000 个分子, 发现大环内酯: 0\n",
      "  已处理 200000 个分子, 发现大环内酯: 0\n",
      "  已处理 210000 个分子, 发现大环内酯: 0\n",
      "  已处理 220000 个分子, 发现大环内酯: 0\n",
      "  已处理 230000 个分子, 发现大环内酯: 0\n",
      "  已处理 240000 个分子, 发现大环内酯: 0\n",
      "  已处理 250000 个分子, 发现大环内酯: 0\n",
      "  已处理 260000 个分子, 发现大环内酯: 0\n",
      "  已处理 270000 个分子, 发现大环内酯: 0\n",
      "  已处理 280000 个分子, 发现大环内酯: 0\n",
      "  已处理 290000 个分子, 发现大环内酯: 0\n",
      "  已处理 300000 个分子, 发现大环内酯: 0\n",
      "  已处理 310000 个分子, 发现大环内酯: 0\n",
      "  已处理 320000 个分子, 发现大环内酯: 0\n",
      "  已处理 330000 个分子, 发现大环内酯: 0\n",
      "  已处理 340000 个分子, 发现大环内酯: 0\n",
      "  已处理 350000 个分子, 发现大环内酯: 0\n",
      "  已处理 360000 个分子, 发现大环内酯: 0\n",
      "  已处理 370000 个分子, 发现大环内酯: 0\n",
      "  已处理 380000 个分子, 发现大环内酯: 0\n",
      "  已处理 390000 个分子, 发现大环内酯: 0\n",
      "  已处理 400000 个分子, 发现大环内酯: 0\n",
      "  已处理 410000 个分子, 发现大环内酯: 0\n",
      "  已处理 420000 个分子, 发现大环内酯: 0\n",
      "  已处理 430000 个分子, 发现大环内酯: 0\n",
      "  已处理 440000 个分子, 发现大环内酯: 0\n",
      "  已处理 450000 个分子, 发现大环内酯: 0\n",
      "  已处理 460000 个分子, 发现大环内酯: 0\n",
      "  已处理 470000 个分子, 发现大环内酯: 0\n",
      "  已处理 480000 个分子, 发现大环内酯: 0\n",
      "  已处理 490000 个分子, 发现大环内酯: 0\n",
      "  已处理 500000 个分子, 发现大环内酯: 0\n",
      "  处理完成: 500000 分子, 发现大环内酯: 0\n",
      "\n",
      "测试结果:\n",
      "  处理时间: 39.469 秒\n",
      "  发现大环内酯: 0 个\n",
      "  环大小分布: {}\n",
      "⚠️ 测试文件中没有发现大环内酯，尝试其他文件\n",
      "\n",
      "测试文件 2: D001-02_500000_unlimited.pkl.gz\n",
      "加载 D001-02_500000_unlimited.pkl.gz: 500000 个分子\n",
      "  已处理 10000 个分子, 发现大环内酯: 0\n",
      "  已处理 20000 个分子, 发现大环内酯: 0\n",
      "  已处理 30000 个分子, 发现大环内酯: 0\n",
      "  已处理 40000 个分子, 发现大环内酯: 0\n",
      "  已处理 50000 个分子, 发现大环内酯: 0\n",
      "  已处理 60000 个分子, 发现大环内酯: 0\n",
      "  已处理 70000 个分子, 发现大环内酯: 0\n",
      "  已处理 80000 个分子, 发现大环内酯: 0\n",
      "  已处理 90000 个分子, 发现大环内酯: 0\n",
      "  已处理 100000 个分子, 发现大环内酯: 0\n",
      "  已处理 110000 个分子, 发现大环内酯: 0\n",
      "  已处理 120000 个分子, 发现大环内酯: 0\n",
      "  已处理 130000 个分子, 发现大环内酯: 0\n",
      "  已处理 140000 个分子, 发现大环内酯: 0\n",
      "  已处理 150000 个分子, 发现大环内酯: 0\n",
      "  已处理 160000 个分子, 发现大环内酯: 0\n",
      "  已处理 170000 个分子, 发现大环内酯: 0\n",
      "  已处理 180000 个分子, 发现大环内酯: 0\n",
      "  已处理 190000 个分子, 发现大环内酯: 0\n",
      "  已处理 200000 个分子, 发现大环内酯: 0\n",
      "  已处理 210000 个分子, 发现大环内酯: 0\n",
      "  已处理 220000 个分子, 发现大环内酯: 0\n",
      "  已处理 230000 个分子, 发现大环内酯: 0\n",
      "  已处理 240000 个分子, 发现大环内酯: 0\n",
      "  已处理 250000 个分子, 发现大环内酯: 0\n",
      "  已处理 260000 个分子, 发现大环内酯: 0\n",
      "  已处理 270000 个分子, 发现大环内酯: 0\n",
      "  已处理 280000 个分子, 发现大环内酯: 0\n",
      "  已处理 290000 个分子, 发现大环内酯: 0\n",
      "  已处理 300000 个分子, 发现大环内酯: 0\n",
      "  已处理 310000 个分子, 发现大环内酯: 0\n",
      "  已处理 320000 个分子, 发现大环内酯: 0\n",
      "  已处理 330000 个分子, 发现大环内酯: 0\n",
      "  已处理 340000 个分子, 发现大环内酯: 0\n",
      "  已处理 350000 个分子, 发现大环内酯: 0\n",
      "  已处理 360000 个分子, 发现大环内酯: 0\n",
      "  已处理 370000 个分子, 发现大环内酯: 0\n",
      "  已处理 380000 个分子, 发现大环内酯: 0\n",
      "  已处理 390000 个分子, 发现大环内酯: 0\n",
      "  已处理 400000 个分子, 发现大环内酯: 0\n",
      "  已处理 410000 个分子, 发现大环内酯: 0\n",
      "  已处理 420000 个分子, 发现大环内酯: 0\n",
      "  已处理 430000 个分子, 发现大环内酯: 0\n",
      "  已处理 440000 个分子, 发现大环内酯: 0\n",
      "  已处理 450000 个分子, 发现大环内酯: 0\n",
      "  已处理 460000 个分子, 发现大环内酯: 0\n",
      "  已处理 470000 个分子, 发现大环内酯: 0\n",
      "  已处理 480000 个分子, 发现大环内酯: 0\n",
      "  已处理 490000 个分子, 发现大环内酯: 0\n",
      "  已处理 500000 个分子, 发现大环内酯: 0\n",
      "  处理完成: 500000 分子, 发现大环内酯: 0\n",
      "\n",
      "测试文件 3: D065-646891_unlimited.pkl.gz\n",
      "加载 D065-646891_unlimited.pkl.gz: 646880 个分子\n",
      "  已处理 10000 个分子, 发现大环内酯: 0\n",
      "  已处理 20000 个分子, 发现大环内酯: 0\n",
      "  已处理 30000 个分子, 发现大环内酯: 0\n",
      "  已处理 40000 个分子, 发现大环内酯: 0\n",
      "  已处理 50000 个分子, 发现大环内酯: 0\n",
      "  已处理 60000 个分子, 发现大环内酯: 0\n",
      "  已处理 70000 个分子, 发现大环内酯: 0\n",
      "  已处理 80000 个分子, 发现大环内酯: 0\n",
      "  已处理 90000 个分子, 发现大环内酯: 0\n",
      "  已处理 100000 个分子, 发现大环内酯: 0\n",
      "  已处理 110000 个分子, 发现大环内酯: 0\n",
      "  已处理 120000 个分子, 发现大环内酯: 0\n",
      "  已处理 130000 个分子, 发现大环内酯: 0\n",
      "  已处理 140000 个分子, 发现大环内酯: 0\n",
      "  已处理 150000 个分子, 发现大环内酯: 0\n",
      "  已处理 160000 个分子, 发现大环内酯: 0\n",
      "  已处理 170000 个分子, 发现大环内酯: 0\n",
      "  已处理 180000 个分子, 发现大环内酯: 0\n",
      "  已处理 190000 个分子, 发现大环内酯: 0\n",
      "  已处理 200000 个分子, 发现大环内酯: 0\n",
      "  已处理 210000 个分子, 发现大环内酯: 0\n",
      "  已处理 220000 个分子, 发现大环内酯: 0\n",
      "  已处理 230000 个分子, 发现大环内酯: 0\n",
      "  已处理 240000 个分子, 发现大环内酯: 0\n",
      "  已处理 250000 个分子, 发现大环内酯: 0\n",
      "  已处理 260000 个分子, 发现大环内酯: 0\n",
      "  已处理 270000 个分子, 发现大环内酯: 0\n",
      "  已处理 280000 个分子, 发现大环内酯: 0\n",
      "  已处理 290000 个分子, 发现大环内酯: 0\n",
      "  已处理 300000 个分子, 发现大环内酯: 0\n",
      "  已处理 310000 个分子, 发现大环内酯: 0\n",
      "  已处理 320000 个分子, 发现大环内酯: 0\n",
      "  已处理 330000 个分子, 发现大环内酯: 0\n",
      "  已处理 340000 个分子, 发现大环内酯: 0\n",
      "  已处理 350000 个分子, 发现大环内酯: 0\n",
      "  已处理 360000 个分子, 发现大环内酯: 0\n",
      "  已处理 370000 个分子, 发现大环内酯: 0\n",
      "  已处理 380000 个分子, 发现大环内酯: 0\n",
      "  已处理 390000 个分子, 发现大环内酯: 0\n",
      "  已处理 400000 个分子, 发现大环内酯: 0\n",
      "  已处理 410000 个分子, 发现大环内酯: 0\n",
      "  已处理 420000 个分子, 发现大环内酯: 0\n",
      "  已处理 430000 个分子, 发现大环内酯: 0\n",
      "  已处理 440000 个分子, 发现大环内酯: 0\n",
      "  已处理 450000 个分子, 发现大环内酯: 0\n",
      "  已处理 460000 个分子, 发现大环内酯: 0\n",
      "  已处理 470000 个分子, 发现大环内酯: 0\n",
      "  已处理 480000 个分子, 发现大环内酯: 0\n",
      "  已处理 490000 个分子, 发现大环内酯: 0\n",
      "  已处理 500000 个分子, 发现大环内酯: 0\n",
      "  已处理 510000 个分子, 发现大环内酯: 0\n",
      "  已处理 520000 个分子, 发现大环内酯: 0\n",
      "  已处理 530000 个分子, 发现大环内酯: 0\n",
      "  已处理 540000 个分子, 发现大环内酯: 0\n",
      "  已处理 550000 个分子, 发现大环内酯: 0\n",
      "  已处理 560000 个分子, 发现大环内酯: 0\n",
      "  已处理 570000 个分子, 发现大环内酯: 0\n",
      "  已处理 580000 个分子, 发现大环内酯: 0\n",
      "  已处理 590000 个分子, 发现大环内酯: 0\n",
      "  已处理 600000 个分子, 发现大环内酯: 0\n",
      "  已处理 610000 个分子, 发现大环内酯: 0\n",
      "  已处理 620000 个分子, 发现大环内酯: 0\n",
      "  已处理 630000 个分子, 发现大环内酯: 0\n",
      "  已处理 640000 个分子, 发现大环内酯: 0\n",
      "  处理完成: 646880 分子, 发现大环内酯: 0\n",
      "\n",
      "测试文件 4: D001-03_500000_unlimited.pkl.gz\n",
      "加载 D001-03_500000_unlimited.pkl.gz: 499997 个分子\n",
      "  已处理 10000 个分子, 发现大环内酯: 0\n",
      "  已处理 20000 个分子, 发现大环内酯: 0\n",
      "  已处理 30000 个分子, 发现大环内酯: 0\n",
      "  已处理 40000 个分子, 发现大环内酯: 0\n",
      "  已处理 50000 个分子, 发现大环内酯: 0\n",
      "  已处理 60000 个分子, 发现大环内酯: 0\n",
      "  已处理 70000 个分子, 发现大环内酯: 0\n",
      "  已处理 80000 个分子, 发现大环内酯: 0\n",
      "  已处理 90000 个分子, 发现大环内酯: 0\n",
      "  已处理 100000 个分子, 发现大环内酯: 0\n",
      "  已处理 110000 个分子, 发现大环内酯: 0\n",
      "  已处理 120000 个分子, 发现大环内酯: 0\n",
      "  已处理 130000 个分子, 发现大环内酯: 0\n",
      "  已处理 140000 个分子, 发现大环内酯: 0\n",
      "  已处理 150000 个分子, 发现大环内酯: 0\n",
      "  已处理 160000 个分子, 发现大环内酯: 0\n",
      "  已处理 170000 个分子, 发现大环内酯: 0\n",
      "  已处理 180000 个分子, 发现大环内酯: 0\n",
      "  已处理 190000 个分子, 发现大环内酯: 0\n",
      "  已处理 200000 个分子, 发现大环内酯: 0\n",
      "  已处理 210000 个分子, 发现大环内酯: 0\n",
      "  已处理 220000 个分子, 发现大环内酯: 0\n",
      "  已处理 230000 个分子, 发现大环内酯: 0\n",
      "  已处理 240000 个分子, 发现大环内酯: 0\n",
      "  已处理 250000 个分子, 发现大环内酯: 0\n",
      "  已处理 260000 个分子, 发现大环内酯: 0\n",
      "  已处理 270000 个分子, 发现大环内酯: 0\n",
      "  已处理 280000 个分子, 发现大环内酯: 0\n",
      "  已处理 290000 个分子, 发现大环内酯: 0\n",
      "  已处理 300000 个分子, 发现大环内酯: 0\n",
      "  已处理 310000 个分子, 发现大环内酯: 0\n",
      "  已处理 320000 个分子, 发现大环内酯: 0\n",
      "  已处理 330000 个分子, 发现大环内酯: 0\n",
      "  已处理 340000 个分子, 发现大环内酯: 0\n",
      "  已处理 350000 个分子, 发现大环内酯: 0\n",
      "  已处理 360000 个分子, 发现大环内酯: 0\n",
      "  已处理 370000 个分子, 发现大环内酯: 0\n",
      "  已处理 380000 个分子, 发现大环内酯: 0\n",
      "  已处理 390000 个分子, 发现大环内酯: 0\n",
      "  已处理 400000 个分子, 发现大环内酯: 0\n",
      "  已处理 410000 个分子, 发现大环内酯: 0\n",
      "  已处理 420000 个分子, 发现大环内酯: 0\n",
      "  已处理 430000 个分子, 发现大环内酯: 0\n",
      "  已处理 440000 个分子, 发现大环内酯: 0\n",
      "  已处理 450000 个分子, 发现大环内酯: 0\n",
      "  已处理 460000 个分子, 发现大环内酯: 0\n",
      "  已处理 470000 个分子, 发现大环内酯: 0\n",
      "  已处理 480000 个分子, 发现大环内酯: 0\n",
      "  已处理 490000 个分子, 发现大环内酯: 0\n",
      "  处理完成: 499997 分子, 发现大环内酯: 0\n"
     ]
    }
   ],
   "source": [
    "# 支持的环大小\n",
    "supported_ring_sizes = list(range(12, 21))  # 12-20元环\n",
    "\n",
    "# 初始化分子列表（按环大小分类）\n",
    "macrolactone_molecules = {}\n",
    "for ring_size in supported_ring_sizes:\n",
    "    macrolactone_molecules[f\"macrolactone_ring{ring_size}_list\"] = []\n",
    "\n",
    "print(f\"支持的环大小: {supported_ring_sizes}\")\n",
    "print(f\"初始化的分子列表: {list(macrolactone_molecules.keys())}\")\n",
    "\n",
    "def identify_macrolactones_enhanced(binary_file: Path) -> Dict[int, List[Chem.Mol]]:\n",
    "    \"\"\"\n",
    "    增强版大环内酯识别函数\n",
    "    \n",
    "    修复：\n",
    "    1. 使用正确的 MacroLactoneAnalyzer.detect_ring_sizes\n",
    "    2. 添加酯键验证（大环内酯特征）\n",
    "    3. 改进错误处理和日志\n",
    "    4. 分子级并行处理\n",
    "    \n",
    "    Args:\n",
    "        binary_file: 预处理的二进制文件路径\n",
    "    \n",
    "    Returns:\n",
    "        按环大小分类的分子字典\n",
    "    \"\"\"\n",
    "    try:\n",
    "        # 快速加载分子\n",
    "        if binary_file.suffix == '.gz':\n",
    "            with gzip.open(binary_file, 'rb') as f:\n",
    "                molecules = pickle.load(f)\n",
    "        else:\n",
    "            with open(binary_file, 'rb') as f:\n",
    "                molecules = pickle.load(f)\n",
    "        \n",
    "        print(f\"加载 {binary_file.name}: {len(molecules)} 个分子\")\n",
    "        \n",
    "        # 按环大小分类\n",
    "        ring_molecules = defaultdict(list)\n",
    "        processed_count = 0\n",
    "        macrolactone_count = 0\n",
    "        ring_count = defaultdict(int)\n",
    "        \n",
    "        for mol in molecules:\n",
    "            if mol is None:\n",
    "                continue\n",
    "            \n",
    "            processed_count += 1\n",
    "            \n",
    "            try:\n",
    "                # 1. 识别12-20元环\n",
    "                ring_sizes = MacroLactoneAnalyzer.detect_ring_sizes(mol)\n",
    "                \n",
    "                # 2. 如果有12-20元环，检查是否为大环内酯（含酯键）\n",
    "                if ring_sizes:\n",
    "                    for ring_size in ring_sizes:\n",
    "                        if ring_size in supported_ring_sizes:\n",
    "                            # 获取环原子\n",
    "                            ring_atoms = get_ring_atoms_by_size(mol, ring_size)\n",
    "                            \n",
    "                            if ring_atoms:\n",
    "                                # 检查环上是否有酯键\n",
    "                                has_ester = MacroLactoneAnalyzer.has_ester_on_ring(\n",
    "                                    mol, ring_atoms, [\"[C](=O)[O]\", \"C(=O)O\"]\n",
    "                                )\n",
    "                                \n",
    "                                if has_ester:\n",
    "                                    # 这是有效的大环内酯\n",
    "                                    mol.SetProp('_binary_source', str(binary_file.relative_to(preprocessed_dir)))\n",
    "                                    mol.SetProp('_ring_size', str(ring_size))\n",
    "                                    mol.SetProp('_original_file', mol.GetProp('_source_file'))\n",
    "                                    ring_molecules[ring_size].append(mol)\n",
    "                                    macrolactone_count += 1\n",
    "                                    ring_count[ring_size] += 1\n",
    "                                    \n",
    "            except Exception as e:\n",
    "                # 单个分子处理失败不影响整体\n",
    "                continue\n",
    "            \n",
    "            # 每处理10000个分子显示进度\n",
    "            if processed_count % 10000 == 0:\n",
    "                print(f\"  已处理 {processed_count} 个分子, 发现大环内酯: {macrolactone_count}\")\n",
    "        \n",
    "        print(f\"  处理完成: {processed_count} 分子, 发现大环内酯: {macrolactone_count}\")\n",
    "        if macrolactone_count > 0:\n",
    "            print(f\"  环大小分布: {dict(ring_count)}\")\n",
    "        \n",
    "        return dict(ring_molecules)\n",
    "        \n",
    "    except Exception as e:\n",
    "        print(f\"处理二进制文件 {binary_file.name} 时出错: {e}\")\n",
    "        return {}\n",
    "\n",
    "# 测试增强版识别函数\n",
    "print(\"\\n=== 测试增强版识别函数 ===\")\n",
    "\n",
    "# 获取无限制预处理文件\n",
    "unlimited_binary_files = list(preprocessed_dir.glob('*_unlimited.pkl')) + list(preprocessed_dir.glob('*_unlimited.pkl.gz'))\n",
    "print(f\"找到 {len(unlimited_binary_files)} 个无限制预处理文件\")\n",
    "\n",
    "if unlimited_binary_files:\n",
    "    test_file = unlimited_binary_files[0]\n",
    "    print(f\"测试文件: {test_file.name}\")\n",
    "    \n",
    "    start_time = time.time()\n",
    "    test_result = identify_macrolactones_enhanced(test_file)\n",
    "    test_time = time.time() - start_time\n",
    "    \n",
    "    total_found = sum(len(mols) for mols in test_result.values())\n",
    "    print(f\"\\n测试结果:\")\n",
    "    print(f\"  处理时间: {test_time:.3f} 秒\")\n",
    "    print(f\"  发现大环内酯: {total_found} 个\")\n",
    "    print(f\"  环大小分布: { {k: len(v) for k, v in test_result.items() if v} }\")\n",
    "    \n",
    "    if test_result:\n",
    "        print(\"✅ 增强版识别函数工作正常！\")\n",
    "    else:\n",
    "        print(\"⚠️ 测试文件中没有发现大环内酯，尝试其他文件\")\n",
    "        \n",
    "        # 尝试测试更多文件\n",
    "        for i, test_file in enumerate(unlimited_binary_files[:3]):\n",
    "            print(f\"\\n测试文件 {i+2}: {test_file.name}\")\n",
    "            test_result = identify_macrolactones_enhanced(test_file)\n",
    "            total_found = sum(len(mols) for mols in test_result.values())\n",
    "            if total_found > 0:\n",
    "                print(f\"✅ 在文件 {test_file.name} 中发现 {total_found} 个大环内酯！\")\n",
    "                break\n",
    "        \n",
    "else:\n",
    "    print(\"没有无限制预处理文件可供测试\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 5. 分子级并行识别（真正的高效处理）"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "=== 分子级并行大环内酯识别 ===\n",
      "并行进程数: 128\n",
      "分子批大小: 5000\n",
      "待处理二进制文件数: 105\n",
      "注意：现在是分子级并行，不是文件级\n",
      "\n",
      "处理文件 1/105: D001-02_500000_unlimited.pkl.gz\n",
      "  加载分子: 500000 个\n",
      "  分为 100 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  47 out of 100 | elapsed:   12.2s remaining:   13.8s\n",
      "[Parallel(n_jobs=128)]: Done 100 out of 100 | elapsed:   21.7s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 10 个\n",
      "    环大小分布: {16: 1, 14: 3, 18: 1, 12: 4, 15: 1}\n",
      "  总体进度: 1.0%\n",
      "  累计大环内酯: 10\n",
      "  识别速度: 0.3 mol/s\n",
      "\n",
      "处理文件 2/105: D065-646891_unlimited.pkl.gz\n",
      "  加载分子: 646880 个\n",
      "  分为 130 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   6 out of 130 | elapsed:    1.8s remaining:   37.6s\n",
      "[Parallel(n_jobs=128)]: Done 130 out of 130 | elapsed:   25.7s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 417 个\n",
      "    环大小分布: {16: 1, 15: 1, 12: 90, 18: 1, 17: 1, 13: 323}\n",
      "  总体进度: 1.9%\n",
      "  累计大环内酯: 427\n",
      "  识别速度: 4.4 mol/s\n",
      "\n",
      "处理文件 3/105: D001-03_500000_unlimited.pkl.gz\n",
      "  加载分子: 499997 个\n",
      "  分为 100 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  47 out of 100 | elapsed:    8.9s remaining:   10.0s\n",
      "[Parallel(n_jobs=128)]: Done 100 out of 100 | elapsed:   17.3s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 11 个\n",
      "    环大小分布: {14: 8, 16: 3}\n",
      "  总体进度: 2.9%\n",
      "  累计大环内酯: 438\n",
      "  识别速度: 3.0 mol/s\n",
      "\n",
      "处理文件 4/105: D001-01_500000_unlimited.pkl.gz\n",
      "  加载分子: 499996 个\n",
      "  分为 100 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  47 out of 100 | elapsed:    7.7s remaining:    8.7s\n",
      "[Parallel(n_jobs=128)]: Done 100 out of 100 | elapsed:   17.4s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 2 个\n",
      "    环大小分布: {14: 1, 16: 1}\n",
      "  总体进度: 3.8%\n",
      "  累计大环内酯: 440\n",
      "  识别速度: 2.3 mol/s\n",
      "\n",
      "处理文件 5/105: D003_legacy_1_600000_unlimited.pkl.gz\n",
      "  加载分子: 600000 个\n",
      "  分为 120 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done 107 out of 120 | elapsed:   16.0s remaining:    1.9s\n",
      "[Parallel(n_jobs=128)]: Done 120 out of 120 | elapsed:   17.9s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 4.8%\n",
      "  累计大环内酯: 440\n",
      "  识别速度: 1.9 mol/s\n",
      "\n",
      "处理文件 6/105: D003_legacy_2_600000_unlimited.pkl.gz\n",
      "  加载分子: 599999 个\n",
      "  分为 120 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done 107 out of 120 | elapsed:   16.8s remaining:    2.0s\n",
      "[Parallel(n_jobs=128)]: Done 120 out of 120 | elapsed:   18.8s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 3 个\n",
      "    环大小分布: {14: 1, 12: 1, 18: 1}\n",
      "  总体进度: 5.7%\n",
      "  累计大环内酯: 443\n",
      "  识别速度: 1.6 mol/s\n",
      "\n",
      "处理文件 7/105: D011-582106_unlimited.pkl.gz\n",
      "  加载分子: 582106 个\n",
      "  分为 117 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  98 out of 117 | elapsed:   16.3s remaining:    3.2s\n",
      "[Parallel(n_jobs=128)]: Done 117 out of 117 | elapsed:   20.0s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 225 个\n",
      "    环大小分布: {16: 223, 15: 1, 14: 1}\n",
      "  总体进度: 6.7%\n",
      "  累计大环内酯: 668\n",
      "  识别速度: 2.0 mol/s\n",
      "\n",
      "处理文件 8/105: D006-2-599721_unlimited.pkl.gz\n",
      "  加载分子: 599721 个\n",
      "  分为 120 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done 107 out of 120 | elapsed:   15.5s remaining:    1.9s\n",
      "[Parallel(n_jobs=128)]: Done 120 out of 120 | elapsed:   17.5s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 7 个\n",
      "    环大小分布: {17: 2, 15: 1, 18: 1, 12: 1, 16: 2}\n",
      "  总体进度: 7.6%\n",
      "  累计大环内酯: 675\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 9/105: D006-1-599903_unlimited.pkl.gz\n",
      "  加载分子: 599903 个\n",
      "  分为 120 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done 107 out of 120 | elapsed:   19.1s remaining:    2.3s\n",
      "[Parallel(n_jobs=128)]: Done 120 out of 120 | elapsed:   21.7s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 8.6%\n",
      "  累计大环内酯: 675\n",
      "  识别速度: 1.5 mol/s\n",
      "\n",
      "处理文件 10/105: D003_hts_1_600000_unlimited.pkl.gz\n",
      "  加载分子: 599997 个\n",
      "  分为 120 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done 107 out of 120 | elapsed:   17.0s remaining:    2.1s\n",
      "[Parallel(n_jobs=128)]: Done 120 out of 120 | elapsed:   19.1s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 5 个\n",
      "    环大小分布: {18: 1, 14: 4}\n",
      "  总体进度: 9.5%\n",
      "  累计大环内酯: 680\n",
      "  识别速度: 1.4 mol/s\n",
      "\n",
      "处理文件 11/105: D003_hts_3_586284_unlimited.pkl.gz\n",
      "  加载分子: 586282 个\n",
      "  分为 118 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done 101 out of 118 | elapsed:   14.0s remaining:    2.4s\n",
      "[Parallel(n_jobs=128)]: Done 118 out of 118 | elapsed:   16.6s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 5 个\n",
      "    环大小分布: {16: 1, 14: 3, 15: 1}\n",
      "  总体进度: 10.5%\n",
      "  累计大环内酯: 685\n",
      "  识别速度: 1.3 mol/s\n",
      "\n",
      "处理文件 12/105: D003_hts_2_600000_unlimited.pkl.gz\n",
      "  加载分子: 600000 个\n",
      "  分为 120 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done 107 out of 120 | elapsed:   15.2s remaining:    1.8s\n",
      "[Parallel(n_jobs=128)]: Done 120 out of 120 | elapsed:   16.8s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 1 个\n",
      "    环大小分布: {17: 1}\n",
      "  总体进度: 11.4%\n",
      "  累计大环内酯: 686\n",
      "  识别速度: 1.2 mol/s\n",
      "\n",
      "处理文件 13/105: D003_legacy_3_538861_unlimited.pkl.gz\n",
      "  加载分子: 538860 个\n",
      "  分为 108 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  71 out of 108 | elapsed:   11.2s remaining:    5.8s\n",
      "[Parallel(n_jobs=128)]: Done 108 out of 108 | elapsed:   16.0s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 12.4%\n",
      "  累计大环内酯: 686\n",
      "  识别速度: 1.1 mol/s\n",
      "\n",
      "处理文件 14/105: D009-2-496347_unlimited.pkl.gz\n",
      "  加载分子: 496223 个\n",
      "  分为 100 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  47 out of 100 | elapsed:    9.4s remaining:   10.6s\n",
      "[Parallel(n_jobs=128)]: Done 100 out of 100 | elapsed:   18.1s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 7 个\n",
      "    环大小分布: {16: 3, 14: 4}\n",
      "  总体进度: 13.3%\n",
      "  累计大环内酯: 693\n",
      "  识别速度: 1.1 mol/s\n",
      "\n",
      "处理文件 15/105: D147_5_499997_unlimited.pkl.gz\n",
      "  加载分子: 499997 个\n",
      "  分为 100 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  47 out of 100 | elapsed:    9.2s remaining:   10.4s\n",
      "[Parallel(n_jobs=128)]: Done 100 out of 100 | elapsed:   19.2s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 77 个\n",
      "    环大小分布: {14: 62, 16: 5, 17: 2, 18: 1, 19: 1, 13: 1, 12: 4, 15: 1}\n",
      "  总体进度: 14.3%\n",
      "  累计大环内酯: 770\n",
      "  识别速度: 1.1 mol/s\n",
      "\n",
      "处理文件 16/105: D147_4_500000_unlimited.pkl.gz\n",
      "  加载分子: 500000 个\n",
      "  分为 100 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  47 out of 100 | elapsed:    9.6s remaining:   10.8s\n",
      "[Parallel(n_jobs=128)]: Done 100 out of 100 | elapsed:   19.7s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 2 个\n",
      "    环大小分布: {14: 2}\n",
      "  总体进度: 15.2%\n",
      "  累计大环内酯: 772\n",
      "  识别速度: 1.0 mol/s\n",
      "\n",
      "处理文件 17/105: D147_2_500001_unlimited.pkl.gz\n",
      "  加载分子: 500001 个\n",
      "  分为 101 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  50 out of 101 | elapsed:   10.5s remaining:   10.7s\n",
      "[Parallel(n_jobs=128)]: Done 101 out of 101 | elapsed:   19.2s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 5 个\n",
      "    环大小分布: {14: 4, 17: 1}\n",
      "  总体进度: 16.2%\n",
      "  累计大环内酯: 777\n",
      "  识别速度: 1.0 mol/s\n",
      "\n",
      "处理文件 18/105: D009_part3_467544_unlimited.pkl.gz\n",
      "  加载分子: 467494 个\n",
      "  分为 94 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  29 out of  94 | elapsed:    5.6s remaining:   12.6s\n",
      "[Parallel(n_jobs=128)]: Done  94 out of  94 | elapsed:   17.3s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 475 个\n",
      "    环大小分布: {17: 4, 18: 2, 14: 455, 16: 7, 15: 1, 12: 4, 19: 1, 13: 1}\n",
      "  总体进度: 17.1%\n",
      "  累计大环内酯: 1,252\n",
      "  识别速度: 1.5 mol/s\n",
      "\n",
      "处理文件 19/105: d001-03_400000_unlimited.pkl.gz\n",
      "  加载分子: 400000 个\n",
      "  分为 80 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  68 out of  80 | elapsed:   12.1s remaining:    2.1s\n",
      "[Parallel(n_jobs=128)]: Done  80 out of  80 | elapsed:   13.9s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 2 个\n",
      "    环大小分布: {12: 2}\n",
      "  总体进度: 18.1%\n",
      "  累计大环内酯: 1,254\n",
      "  识别速度: 1.4 mol/s\n",
      "\n",
      "处理文件 20/105: D009_part2_453819_unlimited.pkl.gz\n",
      "  加载分子: 453696 个\n",
      "  分为 91 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  20 out of  91 | elapsed:    4.3s remaining:   15.2s\n",
      "[Parallel(n_jobs=128)]: Done  91 out of  91 | elapsed:   17.6s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 4 个\n",
      "    环大小分布: {16: 3, 14: 1}\n",
      "  总体进度: 19.0%\n",
      "  累计大环内酯: 1,258\n",
      "  识别速度: 1.4 mol/s\n",
      "\n",
      "处理文件 21/105: D147_3_500000_unlimited.pkl.gz\n",
      "  加载分子: 500000 个\n",
      "  分为 100 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  47 out of 100 | elapsed:    8.7s remaining:    9.8s\n",
      "[Parallel(n_jobs=128)]: Done 100 out of 100 | elapsed:   18.4s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 4 个\n",
      "    环大小分布: {16: 1, 17: 1, 18: 1, 12: 1}\n",
      "  总体进度: 20.0%\n",
      "  累计大环内酯: 1,262\n",
      "  识别速度: 1.3 mol/s\n",
      "\n",
      "处理文件 22/105: D147_6_499988_unlimited.pkl.gz\n",
      "  加载分子: 499987 个\n",
      "  分为 100 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  47 out of 100 | elapsed:    9.2s remaining:   10.4s\n",
      "[Parallel(n_jobs=128)]: Done 100 out of 100 | elapsed:   18.9s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 147 个\n",
      "    环大小分布: {14: 122, 16: 8, 12: 8, 13: 2, 19: 6, 15: 1}\n",
      "  总体进度: 21.0%\n",
      "  累计大环内酯: 1,409\n",
      "  识别速度: 1.4 mol/s\n",
      "\n",
      "处理文件 23/105: d001-04_414276_unlimited.pkl.gz\n",
      "  加载分子: 414273 个\n",
      "  分为 83 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  80 out of  83 | elapsed:   16.3s remaining:    0.6s\n",
      "[Parallel(n_jobs=128)]: Done  83 out of  83 | elapsed:   16.8s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 11 个\n",
      "    环大小分布: {14: 8, 16: 3}\n",
      "  总体进度: 21.9%\n",
      "  累计大环内酯: 1,420\n",
      "  识别速度: 1.3 mol/s\n",
      "\n",
      "处理文件 24/105: d001-02_399999_unlimited.pkl.gz\n",
      "  加载分子: 399999 个\n",
      "  分为 80 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  68 out of  80 | elapsed:   13.7s remaining:    2.4s\n",
      "[Parallel(n_jobs=128)]: Done  80 out of  80 | elapsed:   15.9s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 8 个\n",
      "    环大小分布: {14: 3, 15: 1, 16: 1, 18: 1, 12: 2}\n",
      "  总体进度: 22.9%\n",
      "  累计大环内酯: 1,428\n",
      "  识别速度: 1.3 mol/s\n",
      "\n",
      "处理文件 25/105: D147_11_494485_unlimited.pkl.gz\n",
      "  加载分子: 494469 个\n",
      "  分为 99 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  44 out of  99 | elapsed:    8.4s remaining:   10.6s\n",
      "[Parallel(n_jobs=128)]: Done  99 out of  99 | elapsed:   18.3s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 599 个\n",
      "    环大小分布: {14: 150, 16: 171, 18: 44, 15: 39, 12: 133, 13: 21, 19: 32, 17: 6, 20: 3}\n",
      "  总体进度: 23.8%\n",
      "  累计大环内酯: 2,027\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 26/105: D009_part1_474930_unlimited.pkl.gz\n",
      "  加载分子: 474912 个\n",
      "  分为 95 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  32 out of  95 | elapsed:    6.3s remaining:   12.4s\n",
      "[Parallel(n_jobs=128)]: Done  95 out of  95 | elapsed:   15.5s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 17 个\n",
      "    环大小分布: {15: 3, 16: 2, 14: 10, 13: 2}\n",
      "  总体进度: 24.8%\n",
      "  累计大环内酯: 2,044\n",
      "  识别速度: 1.7 mol/s\n",
      "\n",
      "处理文件 27/105: D009-1-474760_unlimited.pkl.gz\n",
      "  加载分子: 474742 个\n",
      "  分为 95 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  32 out of  95 | elapsed:    5.7s remaining:   11.3s\n",
      "[Parallel(n_jobs=128)]: Done  95 out of  95 | elapsed:   15.0s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 17 个\n",
      "    环大小分布: {15: 3, 16: 2, 14: 10, 13: 2}\n",
      "  总体进度: 25.7%\n",
      "  累计大环内酯: 2,061\n",
      "  识别速度: 1.7 mol/s\n",
      "\n",
      "处理文件 28/105: D006-3-497993_unlimited.pkl.gz\n",
      "  加载分子: 497992 个\n",
      "  分为 100 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  47 out of 100 | elapsed:    7.7s remaining:    8.7s\n",
      "[Parallel(n_jobs=128)]: Done 100 out of 100 | elapsed:   15.0s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 1 个\n",
      "    环大小分布: {13: 1}\n",
      "  总体进度: 26.7%\n",
      "  累计大环内酯: 2,062\n",
      "  识别速度: 1.6 mol/s\n",
      "\n",
      "处理文件 29/105: D147_1_499997_unlimited.pkl.gz\n",
      "  加载分子: 499997 个\n",
      "  分为 100 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  47 out of 100 | elapsed:    8.1s remaining:    9.2s\n",
      "[Parallel(n_jobs=128)]: Done 100 out of 100 | elapsed:   15.9s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 15 个\n",
      "    环大小分布: {14: 8, 15: 2, 16: 2, 17: 1, 13: 2}\n",
      "  总体进度: 27.6%\n",
      "  累计大环内酯: 2,077\n",
      "  识别速度: 1.6 mol/s\n",
      "\n",
      "处理文件 30/105: D147_7_499971_unlimited.pkl.gz\n",
      "  加载分子: 499969 个\n",
      "  分为 100 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  47 out of 100 | elapsed:    8.9s remaining:   10.0s\n",
      "[Parallel(n_jobs=128)]: Done 100 out of 100 | elapsed:   18.0s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 13 个\n",
      "    环大小分布: {12: 4, 19: 1, 16: 3, 18: 1, 14: 1, 15: 2, 13: 1}\n",
      "  总体进度: 28.6%\n",
      "  累计大环内酯: 2,090\n",
      "  识别速度: 1.5 mol/s\n",
      "\n",
      "处理文件 31/105: D147_8_499635_unlimited.pkl.gz\n",
      "  加载分子: 499634 个\n",
      "  分为 100 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  47 out of 100 | elapsed:    8.8s remaining:    9.9s\n",
      "[Parallel(n_jobs=128)]: Done 100 out of 100 | elapsed:   17.6s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 68 个\n",
      "    环大小分布: {14: 21, 18: 2, 12: 19, 13: 2, 15: 11, 17: 2, 16: 11}\n",
      "  总体进度: 29.5%\n",
      "  累计大环内酯: 2,158\n",
      "  识别速度: 1.5 mol/s\n",
      "\n",
      "处理文件 32/105: D147_10_497043_unlimited.pkl.gz\n",
      "  加载分子: 497040 个\n",
      "  分为 100 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  47 out of 100 | elapsed:    8.3s remaining:    9.3s\n",
      "[Parallel(n_jobs=128)]: Done 100 out of 100 | elapsed:   17.3s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 521 个\n",
      "    环大小分布: {14: 95, 12: 111, 16: 64, 15: 7, 18: 20, 17: 5, 13: 213, 20: 1, 19: 5}\n",
      "  总体进度: 30.5%\n",
      "  累计大环内酯: 2,679\n",
      "  识别速度: 1.9 mol/s\n",
      "\n",
      "处理文件 33/105: D003-6_l 460000_unlimited.pkl.gz\n",
      "  加载分子: 460000 个\n",
      "  分为 92 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  23 out of  92 | elapsed:    4.4s remaining:   13.2s\n",
      "[Parallel(n_jobs=128)]: Done  92 out of  92 | elapsed:   14.5s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 3 个\n",
      "    环大小分布: {14: 1, 12: 1, 18: 1}\n",
      "  总体进度: 31.4%\n",
      "  累计大环内酯: 2,682\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 34/105: D003_advanced_1_500000_unlimited.pkl.gz\n",
      "  加载分子: 499999 个\n",
      "  分为 100 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  47 out of 100 | elapsed:    7.9s remaining:    8.9s\n",
      "[Parallel(n_jobs=128)]: Done 100 out of 100 | elapsed:   15.3s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 32.4%\n",
      "  累计大环内酯: 2,682\n",
      "  识别速度: 1.7 mol/s\n",
      "\n",
      "处理文件 35/105: d001-01_400000_unlimited.pkl.gz\n",
      "  加载分子: 399997 个\n",
      "  分为 80 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  68 out of  80 | elapsed:   13.0s remaining:    2.3s\n",
      "[Parallel(n_jobs=128)]: Done  80 out of  80 | elapsed:   15.4s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 2 个\n",
      "    环大小分布: {14: 1, 16: 1}\n",
      "  总体进度: 33.3%\n",
      "  累计大环内酯: 2,684\n",
      "  识别速度: 1.7 mol/s\n",
      "\n",
      "处理文件 36/105: D062_part2_423385_unlimited.pkl.gz\n",
      "  加载分子: 423241 个\n",
      "  分为 85 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   2 out of  85 | elapsed:    0.6s remaining:   24.9s\n",
      "[Parallel(n_jobs=128)]: Done  85 out of  85 | elapsed:   16.9s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 25 个\n",
      "    环大小分布: {14: 15, 13: 1, 12: 3, 16: 2, 18: 2, 19: 1, 15: 1}\n",
      "  总体进度: 34.3%\n",
      "  累计大环内酯: 2,709\n",
      "  识别速度: 1.7 mol/s\n",
      "\n",
      "处理文件 37/105: D003-4_l 460000_unlimited.pkl.gz\n",
      "  加载分子: 460000 个\n",
      "  分为 92 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  23 out of  92 | elapsed:    3.3s remaining:    9.8s\n",
      "[Parallel(n_jobs=128)]: Done  92 out of  92 | elapsed:   16.2s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 35.2%\n",
      "  累计大环内酯: 2,709\n",
      "  识别速度: 1.6 mol/s\n",
      "\n",
      "处理文件 38/105: D009-3-423800_unlimited.pkl.gz\n",
      "  加载分子: 423753 个\n",
      "  分为 85 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   2 out of  85 | elapsed:    0.7s remaining:   28.0s\n",
      "[Parallel(n_jobs=128)]: Done  85 out of  85 | elapsed:   15.6s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 470 个\n",
      "    环大小分布: {17: 4, 16: 6, 18: 2, 14: 452, 15: 1, 12: 4, 13: 1}\n",
      "  总体进度: 36.2%\n",
      "  累计大环内酯: 3,179\n",
      "  识别速度: 1.9 mol/s\n",
      "\n",
      "处理文件 39/105: D003-5_l 460000_unlimited.pkl.gz\n",
      "  加载分子: 460000 个\n",
      "  分为 92 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  23 out of  92 | elapsed:    4.2s remaining:   12.7s\n",
      "[Parallel(n_jobs=128)]: Done  92 out of  92 | elapsed:   14.6s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 37.1%\n",
      "  累计大环内酯: 3,179\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 40/105: D003-7_l 360260_unlimited.pkl.gz\n",
      "  加载分子: 360259 个\n",
      "  分为 73 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  73 | elapsed:    7.3s remaining:    6.0s\n",
      "[Parallel(n_jobs=128)]: Done  73 out of  73 | elapsed:   11.7s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 38.1%\n",
      "  累计大环内酯: 3,179\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 41/105: D008_328863_unlimited.pkl.gz\n",
      "  加载分子: 328851 个\n",
      "  分为 66 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  12 out of  66 | elapsed:    2.2s remaining:   10.1s\n",
      "[Parallel(n_jobs=128)]: Done  66 out of  66 | elapsed:   10.6s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 6 个\n",
      "    环大小分布: {16: 2, 12: 1, 14: 1, 18: 1, 17: 1}\n",
      "  总体进度: 39.0%\n",
      "  累计大环内酯: 3,185\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 42/105: D147_9_491695_unlimited.pkl.gz\n",
      "  加载分子: 491693 个\n",
      "  分为 99 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  44 out of  99 | elapsed:    5.9s remaining:    7.4s\n",
      "[Parallel(n_jobs=128)]: Done  99 out of  99 | elapsed:   13.6s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 475 个\n",
      "    环大小分布: {15: 12, 17: 4, 16: 62, 14: 333, 13: 6, 12: 29, 18: 21, 19: 5, 20: 3}\n",
      "  总体进度: 40.0%\n",
      "  累计大环内酯: 3,660\n",
      "  识别速度: 2.0 mol/s\n",
      "\n",
      "处理文件 43/105: D011_2_276425_unlimited.pkl.gz\n",
      "  加载分子: 276425 个\n",
      "  分为 56 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  29 out of  56 | elapsed:    6.0s remaining:    5.6s\n",
      "[Parallel(n_jobs=128)]: Done  56 out of  56 | elapsed:   11.8s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 225 个\n",
      "    环大小分布: {16: 223, 15: 1, 14: 1}\n",
      "  总体进度: 41.0%\n",
      "  累计大环内酯: 3,885\n",
      "  识别速度: 2.1 mol/s\n",
      "\n",
      "处理文件 44/105: D008-326210_unlimited.pkl.gz\n",
      "  加载分子: 326198 个\n",
      "  分为 66 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  12 out of  66 | elapsed:    2.3s remaining:   10.5s\n",
      "[Parallel(n_jobs=128)]: Done  66 out of  66 | elapsed:   12.0s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 7 个\n",
      "    环大小分布: {16: 2, 12: 1, 14: 1, 17: 2, 18: 1}\n",
      "  总体进度: 41.9%\n",
      "  累计大环内酯: 3,892\n",
      "  识别速度: 2.1 mol/s\n",
      "\n",
      "处理文件 45/105: D062_b_ 342222_unlimited.pkl.gz\n",
      "  加载分子: 342203 个\n",
      "  分为 69 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  24 out of  69 | elapsed:    4.9s remaining:    9.2s\n",
      "[Parallel(n_jobs=128)]: Done  69 out of  69 | elapsed:   12.8s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 2 个\n",
      "    环大小分布: {14: 1, 13: 1}\n",
      "  总体进度: 42.9%\n",
      "  累计大环内酯: 3,894\n",
      "  识别速度: 2.0 mol/s\n",
      "\n",
      "处理文件 46/105: D058_price2_part1_257340__unlimited.pkl.gz\n",
      "  加载分子: 257339 个\n",
      "  分为 52 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   9 out of  52 | elapsed:    2.0s remaining:    9.7s\n",
      "[Parallel(n_jobs=128)]: Done  52 out of  52 | elapsed:   10.4s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 43.8%\n",
      "  累计大环内酯: 3,894\n",
      "  识别速度: 2.0 mol/s\n",
      "\n",
      "处理文件 47/105: D013-294641_unlimited.pkl.gz\n",
      "  加载分子: 294587 个\n",
      "  分为 59 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  44 out of  59 | elapsed:    8.2s remaining:    2.8s\n",
      "[Parallel(n_jobs=128)]: Done  59 out of  59 | elapsed:   10.9s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 23 个\n",
      "    环大小分布: {14: 13, 15: 6, 16: 3, 12: 1}\n",
      "  总体进度: 44.8%\n",
      "  累计大环内酯: 3,917\n",
      "  识别速度: 2.0 mol/s\n",
      "\n",
      "处理文件 48/105: D011_1_299954_unlimited.pkl.gz\n",
      "  加载分子: 299954 个\n",
      "  分为 60 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  49 out of  60 | elapsed:    8.6s remaining:    1.9s\n",
      "[Parallel(n_jobs=128)]: Done  60 out of  60 | elapsed:   10.4s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 45.7%\n",
      "  累计大环内酯: 3,917\n",
      "  识别速度: 1.9 mol/s\n",
      "\n",
      "处理文件 49/105: D003_advanced_2_295987_unlimited.pkl.gz\n",
      "  加载分子: 295986 个\n",
      "  分为 60 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  49 out of  60 | elapsed:    9.0s remaining:    2.0s\n",
      "[Parallel(n_jobs=128)]: Done  60 out of  60 | elapsed:   10.6s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 6 个\n",
      "    环大小分布: {16: 3, 14: 2, 15: 1}\n",
      "  总体进度: 46.7%\n",
      "  累计大环内酯: 3,923\n",
      "  识别速度: 1.9 mol/s\n",
      "\n",
      "处理文件 50/105: D021-1_2_unlimited.pkl.gz\n",
      "  加载分子: 249885 个\n",
      "  分为 50 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  50 out of  50 | elapsed:    9.4s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 8 个\n",
      "    环大小分布: {15: 1, 14: 5, 13: 1, 16: 1}\n",
      "  总体进度: 47.6%\n",
      "  累计大环内酯: 3,931\n",
      "  识别速度: 1.9 mol/s\n",
      "\n",
      "处理文件 51/105: D021-1_1_unlimited.pkl.gz\n",
      "  加载分子: 249988 个\n",
      "  分为 50 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  50 out of  50 | elapsed:    9.2s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 7 个\n",
      "    环大小分布: {14: 3, 15: 2, 17: 1, 16: 1}\n",
      "  总体进度: 48.6%\n",
      "  累计大环内酯: 3,938\n",
      "  识别速度: 1.9 mol/s\n",
      "\n",
      "处理文件 52/105: D058_price2_part2_257339__unlimited.pkl.gz\n",
      "  加载分子: 257337 个\n",
      "  分为 52 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   9 out of  52 | elapsed:    2.1s remaining:    9.9s\n",
      "[Parallel(n_jobs=128)]: Done  52 out of  52 | elapsed:    8.9s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 6 个\n",
      "    环大小分布: {12: 3, 16: 1, 14: 1, 15: 1}\n",
      "  总体进度: 49.5%\n",
      "  累计大环内酯: 3,944\n",
      "  识别速度: 1.9 mol/s\n",
      "\n",
      "处理文件 53/105: D147_12_253372_unlimited.pkl.gz\n",
      "  加载分子: 253371 个\n",
      "  分为 51 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   4 out of  51 | elapsed:    0.9s remaining:   11.0s\n",
      "[Parallel(n_jobs=128)]: Done  51 out of  51 | elapsed:    8.2s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 468 个\n",
      "    环大小分布: {16: 240, 14: 154, 17: 4, 12: 30, 18: 19, 19: 9, 13: 5, 15: 7}\n",
      "  总体进度: 50.5%\n",
      "  累计大环内酯: 4,412\n",
      "  识别速度: 2.1 mol/s\n",
      "\n",
      "处理文件 54/105: D015-2-200Kcpds_unlimited.pkl.gz\n",
      "  加载分子: 200000 个\n",
      "  分为 40 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  31 out of  40 | elapsed:    5.3s remaining:    1.5s\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  40 | elapsed:    6.7s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 51.4%\n",
      "  累计大环内酯: 4,412\n",
      "  识别速度: 2.0 mol/s\n",
      "\n",
      "处理文件 55/105: D015-6-226Kcpds_unlimited.pkl.gz\n",
      "  加载分子: 226423 个\n",
      "  分为 46 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  26 out of  46 | elapsed:    4.2s remaining:    3.2s\n",
      "[Parallel(n_jobs=128)]: Done  46 out of  46 | elapsed:    7.1s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 52.4%\n",
      "  累计大环内酯: 4,412\n",
      "  识别速度: 2.0 mol/s\n",
      "\n",
      "处理文件 56/105: D021-3_2_unlimited.pkl.gz\n",
      "  加载分子: 242532 个\n",
      "  分为 49 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   1 tasks      | elapsed:    0.5s\n",
      "[Parallel(n_jobs=128)]: Done  44 out of  49 | elapsed:    7.7s remaining:    0.9s\n",
      "[Parallel(n_jobs=128)]: Done  49 out of  49 | elapsed:    8.3s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 23 个\n",
      "    环大小分布: {17: 1, 14: 17, 16: 4, 18: 1}\n",
      "  总体进度: 53.3%\n",
      "  累计大环内酯: 4,435\n",
      "  识别速度: 2.0 mol/s\n",
      "\n",
      "处理文件 57/105: D021-3_1_unlimited.pkl.gz\n",
      "  加载分子: 249944 个\n",
      "  分为 50 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  50 out of  50 | elapsed:    9.3s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 7 个\n",
      "    环大小分布: {15: 1, 14: 5, 12: 1}\n",
      "  总体进度: 54.3%\n",
      "  累计大环内酯: 4,442\n",
      "  识别速度: 2.0 mol/s\n",
      "\n",
      "处理文件 58/105: D015-5-200Kcpds_unlimited.pkl.gz\n",
      "  加载分子: 200000 个\n",
      "  分为 40 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  31 out of  40 | elapsed:    6.0s remaining:    1.7s\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  40 | elapsed:    7.5s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 55.2%\n",
      "  累计大环内酯: 4,442\n",
      "  识别速度: 2.0 mol/s\n",
      "\n",
      "处理文件 59/105: D015-4-200Kcpds_unlimited.pkl.gz\n",
      "  加载分子: 200000 个\n",
      "  分为 40 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  31 out of  40 | elapsed:    5.8s remaining:    1.7s\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  40 | elapsed:    7.4s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 1 个\n",
      "    环大小分布: {18: 1}\n",
      "  总体进度: 56.2%\n",
      "  累计大环内酯: 4,443\n",
      "  识别速度: 1.9 mol/s\n",
      "\n",
      "处理文件 60/105: D015-3-200Kcpds_unlimited.pkl.gz\n",
      "  加载分子: 199999 个\n",
      "  分为 40 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  31 out of  40 | elapsed:    5.6s remaining:    1.6s\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  40 | elapsed:    7.0s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 57.1%\n",
      "  累计大环内酯: 4,443\n",
      "  识别速度: 1.9 mol/s\n",
      "\n",
      "处理文件 61/105: D021-2_2_unlimited.pkl.gz\n",
      "  加载分子: 199983 个\n",
      "  分为 40 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  31 out of  40 | elapsed:    5.3s remaining:    1.5s\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  40 | elapsed:    6.5s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 3 个\n",
      "    环大小分布: {16: 2, 14: 1}\n",
      "  总体进度: 58.1%\n",
      "  累计大环内酯: 4,446\n",
      "  识别速度: 1.9 mol/s\n",
      "\n",
      "处理文件 62/105: D058-price1_203526__unlimited.pkl.gz\n",
      "  加载分子: 203518 个\n",
      "  分为 41 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  38 out of  41 | elapsed:    5.9s remaining:    0.5s\n",
      "[Parallel(n_jobs=128)]: Done  41 out of  41 | elapsed:    6.3s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 2 个\n",
      "    环大小分布: {14: 2}\n",
      "  总体进度: 59.0%\n",
      "  累计大环内酯: 4,448\n",
      "  识别速度: 1.9 mol/s\n",
      "\n",
      "处理文件 63/105: D140-2-196625_unlimited.pkl.gz\n",
      "  加载分子: 196528 个\n",
      "  分为 40 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  31 out of  40 | elapsed:    5.1s remaining:    1.5s\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  40 | elapsed:    6.3s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 25 个\n",
      "    环大小分布: {14: 15, 12: 1, 13: 1, 16: 4, 15: 4}\n",
      "  总体进度: 60.0%\n",
      "  累计大环内酯: 4,473\n",
      "  识别速度: 1.9 mol/s\n",
      "\n",
      "处理文件 64/105: D021-2_1_unlimited.pkl.gz\n",
      "  加载分子: 199986 个\n",
      "  分为 40 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  31 out of  40 | elapsed:    5.1s remaining:    1.5s\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  40 | elapsed:    6.4s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 12 个\n",
      "    环大小分布: {14: 11, 13: 1}\n",
      "  总体进度: 61.0%\n",
      "  累计大环内酯: 4,485\n",
      "  识别速度: 1.9 mol/s\n",
      "\n",
      "处理文件 65/105: D015-1-200Kcpds_unlimited.pkl.gz\n",
      "  加载分子: 200000 个\n",
      "  分为 40 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  31 out of  40 | elapsed:    5.1s remaining:    1.5s\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  40 | elapsed:    6.4s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 61.9%\n",
      "  累计大环内酯: 4,485\n",
      "  识别速度: 1.9 mol/s\n",
      "\n",
      "处理文件 66/105: D140-1-173687__unlimited.pkl.gz\n",
      "  加载分子: 173687 个\n",
      "  分为 35 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  32 out of  35 | elapsed:    5.5s remaining:    0.5s\n",
      "[Parallel(n_jobs=128)]: Done  35 out of  35 | elapsed:    5.8s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 62.9%\n",
      "  累计大环内酯: 4,485\n",
      "  识别速度: 1.9 mol/s\n",
      "\n",
      "处理文件 67/105: D010_sc3_171346_unlimited.pkl.gz\n",
      "  加载分子: 171346 个\n",
      "  分为 35 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  32 out of  35 | elapsed:    5.5s remaining:    0.5s\n",
      "[Parallel(n_jobs=128)]: Done  35 out of  35 | elapsed:    6.0s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 1 个\n",
      "    环大小分布: {14: 1}\n",
      "  总体进度: 63.8%\n",
      "  累计大环内酯: 4,486\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 68/105: D144_9_unlimited.pkl.gz\n",
      "  加载分子: 199998 个\n",
      "  分为 40 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  31 out of  40 | elapsed:    4.7s remaining:    1.4s\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  40 | elapsed:    5.8s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 64.8%\n",
      "  累计大环内酯: 4,486\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 69/105: D144-1_unlimited.pkl.gz\n",
      "  加载分子: 199998 个\n",
      "  分为 40 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  31 out of  40 | elapsed:    4.5s remaining:    1.3s\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  40 | elapsed:    5.6s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 65.7%\n",
      "  累计大环内酯: 4,486\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 70/105: D111_1_155191_unlimited.pkl.gz\n",
      "  加载分子: 155191 个\n",
      "  分为 32 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   8 out of  32 | elapsed:    1.8s remaining:    5.3s\n",
      "[Parallel(n_jobs=128)]: Done  32 out of  32 | elapsed:    6.2s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 31 个\n",
      "    环大小分布: {14: 27, 15: 2, 12: 1, 16: 1}\n",
      "  总体进度: 66.7%\n",
      "  累计大环内酯: 4,517\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 71/105: D003_functional_191090_unlimited.pkl.gz\n",
      "  加载分子: 191090 个\n",
      "  分为 39 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  24 out of  39 | elapsed:    3.8s remaining:    2.4s\n",
      "[Parallel(n_jobs=128)]: Done  39 out of  39 | elapsed:    5.8s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 14 个\n",
      "    环大小分布: {13: 1, 14: 3, 17: 3, 15: 2, 16: 4, 20: 1}\n",
      "  总体进度: 67.6%\n",
      "  累计大环内酯: 4,531\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 72/105: D144_3_unlimited.pkl.gz\n",
      "  加载分子: 199998 个\n",
      "  分为 40 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  31 out of  40 | elapsed:    4.9s remaining:    1.4s\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  40 | elapsed:    6.1s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 68.6%\n",
      "  累计大环内酯: 4,531\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 73/105: D144_4_unlimited.pkl.gz\n",
      "  加载分子: 199998 个\n",
      "  分为 40 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  31 out of  40 | elapsed:    4.8s remaining:    1.4s\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  40 | elapsed:    6.0s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 69.5%\n",
      "  累计大环内酯: 4,531\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 74/105: D144_11_unlimited.pkl.gz\n",
      "  加载分子: 199998 个\n",
      "  分为 40 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  31 out of  40 | elapsed:    4.7s remaining:    1.4s\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  40 | elapsed:    6.0s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 70.5%\n",
      "  累计大环内酯: 4,531\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 75/105: D144_10_unlimited.pkl.gz\n",
      "  加载分子: 199998 个\n",
      "  分为 40 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  31 out of  40 | elapsed:    5.0s remaining:    1.4s\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  40 | elapsed:    6.1s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 71.4%\n",
      "  累计大环内酯: 4,531\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 76/105: D144_8_unlimited.pkl.gz\n",
      "  加载分子: 199998 个\n",
      "  分为 40 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  31 out of  40 | elapsed:    4.6s remaining:    1.3s\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  40 | elapsed:    5.7s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 72.4%\n",
      "  累计大环内酯: 4,531\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 77/105: D144_6_unlimited.pkl.gz\n",
      "  加载分子: 199998 个\n",
      "  分为 40 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  31 out of  40 | elapsed:    4.3s remaining:    1.3s\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  40 | elapsed:    5.4s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 73.3%\n",
      "  累计大环内酯: 4,531\n",
      "  识别速度: 1.7 mol/s\n",
      "\n",
      "处理文件 78/105: D144_5_unlimited.pkl.gz\n",
      "  加载分子: 199998 个\n",
      "  分为 40 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  31 out of  40 | elapsed:    4.6s remaining:    1.3s\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  40 | elapsed:    5.6s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 74.3%\n",
      "  累计大环内酯: 4,531\n",
      "  识别速度: 1.7 mol/s\n",
      "\n",
      "处理文件 79/105: D144_2_unlimited.pkl.gz\n",
      "  加载分子: 199998 个\n",
      "  分为 40 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  31 out of  40 | elapsed:    4.3s remaining:    1.3s\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  40 | elapsed:    5.3s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 75.2%\n",
      "  累计大环内酯: 4,531\n",
      "  识别速度: 1.7 mol/s\n",
      "\n",
      "处理文件 80/105: D111_2_155869_unlimited.pkl.gz\n",
      "  加载分子: 155869 个\n",
      "  分为 32 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   8 out of  32 | elapsed:    1.8s remaining:    5.5s\n",
      "[Parallel(n_jobs=128)]: Done  32 out of  32 | elapsed:    5.4s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 38 个\n",
      "    环大小分布: {16: 2, 14: 35, 17: 1}\n",
      "  总体进度: 76.2%\n",
      "  累计大环内酯: 4,569\n",
      "  识别速度: 1.7 mol/s\n",
      "\n",
      "处理文件 81/105: D144_7_unlimited.pkl.gz\n",
      "  加载分子: 199998 个\n",
      "  分为 40 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  31 out of  40 | elapsed:    4.1s remaining:    1.2s\n",
      "[Parallel(n_jobs=128)]: Done  40 out of  40 | elapsed:    5.2s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 77.1%\n",
      "  累计大环内酯: 4,569\n",
      "  识别速度: 1.7 mol/s\n",
      "\n",
      "处理文件 82/105: D010_sc1_137451_unlimited.pkl.gz\n",
      "  加载分子: 137450 个\n",
      "  分为 28 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   5 out of  28 | elapsed:    1.1s remaining:    4.9s\n",
      "[Parallel(n_jobs=128)]: Done  28 out of  28 | elapsed:    4.6s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 2 个\n",
      "    环大小分布: {16: 1, 20: 1}\n",
      "  总体进度: 78.1%\n",
      "  累计大环内酯: 4,571\n",
      "  识别速度: 1.7 mol/s\n",
      "\n",
      "处理文件 83/105: D062_a_ 166865_unlimited.pkl.gz\n",
      "  加载分子: 166818 个\n",
      "  分为 34 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  24 out of  34 | elapsed:    4.3s remaining:    1.8s\n",
      "[Parallel(n_jobs=128)]: Done  34 out of  34 | elapsed:    5.7s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 10 个\n",
      "    环大小分布: {16: 4, 17: 1, 14: 2, 13: 1, 12: 2}\n",
      "  总体进度: 79.0%\n",
      "  累计大环内酯: 4,581\n",
      "  识别速度: 1.7 mol/s\n",
      "\n",
      "处理文件 84/105: D010_sc2_119277_unlimited.pkl.gz\n",
      "  加载分子: 119277 个\n",
      "  分为 24 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  19 out of  24 | elapsed:    3.7s remaining:    1.0s\n",
      "[Parallel(n_jobs=128)]: Done  24 out of  24 | elapsed:    4.4s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 80.0%\n",
      "  累计大环内酯: 4,581\n",
      "  识别速度: 1.7 mol/s\n",
      "\n",
      "处理文件 85/105: D133_Solution_unlimited.pkl.gz\n",
      "  加载分子: 130313 个\n",
      "  分为 27 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  24 out of  27 | elapsed:    3.9s remaining:    0.5s\n",
      "[Parallel(n_jobs=128)]: Done  27 out of  27 | elapsed:    4.2s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 81.0%\n",
      "  累计大环内酯: 4,581\n",
      "  识别速度: 1.7 mol/s\n",
      "\n",
      "处理文件 86/105: D111_3_128712_unlimited.pkl.gz\n",
      "  加载分子: 128711 个\n",
      "  分为 26 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  14 out of  26 | elapsed:    3.1s remaining:    2.7s\n",
      "[Parallel(n_jobs=128)]: Done  26 out of  26 | elapsed:    5.1s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 353 个\n",
      "    环大小分布: {14: 351, 16: 1, 12: 1}\n",
      "  总体进度: 81.9%\n",
      "  累计大环内酯: 4,934\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 87/105: D062_part1_142675_unlimited.pkl.gz\n",
      "  加载分子: 142638 个\n",
      "  分为 29 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  14 out of  29 | elapsed:    2.4s remaining:    2.6s\n",
      "[Parallel(n_jobs=128)]: Done  29 out of  29 | elapsed:    4.3s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 4 个\n",
      "    环大小分布: {14: 2, 16: 2}\n",
      "  总体进度: 82.9%\n",
      "  累计大环内酯: 4,938\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 88/105: D133_Solid_unlimited.pkl.gz\n",
      "  加载分子: 116948 个\n",
      "  分为 24 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  19 out of  24 | elapsed:    3.3s remaining:    0.9s\n",
      "[Parallel(n_jobs=128)]: Done  24 out of  24 | elapsed:    4.0s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 83.8%\n",
      "  累计大环内酯: 4,938\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 89/105: D021-2_3_unlimited.pkl.gz\n",
      "  加载分子: 119998 个\n",
      "  分为 24 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  19 out of  24 | elapsed:    3.7s remaining:    1.0s\n",
      "[Parallel(n_jobs=128)]: Done  24 out of  24 | elapsed:    4.5s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 1 个\n",
      "    环大小分布: {16: 1}\n",
      "  总体进度: 84.8%\n",
      "  累计大环内酯: 4,939\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 90/105: D020-1-57916_unlimited.pkl.gz\n",
      "  加载分子: 57916 个\n",
      "  分为 12 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   4 out of  12 | elapsed:    0.9s remaining:    1.8s\n",
      "[Parallel(n_jobs=128)]: Done  12 out of  12 | elapsed:    2.0s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 3 个\n",
      "    环大小分布: {16: 3}\n",
      "  总体进度: 85.7%\n",
      "  累计大环内酯: 4,942\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 91/105: D001-04_55054_unlimited.pkl.gz\n",
      "  加载分子: 55054 个\n",
      "  分为 12 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   4 out of  12 | elapsed:    0.9s remaining:    1.7s\n",
      "[Parallel(n_jobs=128)]: Done  12 out of  12 | elapsed:    2.1s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 86.7%\n",
      "  累计大环内酯: 4,942\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 92/105: D059_1_58032_unlimited.pkl.gz\n",
      "  加载分子: 58017 个\n",
      "  分为 12 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   4 out of  12 | elapsed:    0.9s remaining:    1.8s\n",
      "[Parallel(n_jobs=128)]: Done  12 out of  12 | elapsed:    2.1s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 11 个\n",
      "    环大小分布: {14: 11}\n",
      "  总体进度: 87.6%\n",
      "  累计大环内酯: 4,953\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 93/105: D003_premium_61153_unlimited.pkl.gz\n",
      "  加载分子: 61153 个\n",
      "  分为 13 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done  10 out of  13 | elapsed:    1.8s remaining:    0.5s\n",
      "[Parallel(n_jobs=128)]: Done  13 out of  13 | elapsed:    2.1s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 88.6%\n",
      "  累计大环内酯: 4,953\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 94/105: D144_12_unlimited.pkl.gz\n",
      "  加载分子: 44486 个\n",
      "  分为 9 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   4 out of   9 | elapsed:    0.8s remaining:    1.0s\n",
      "[Parallel(n_jobs=128)]: Done   9 out of   9 | elapsed:    1.5s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 89.5%\n",
      "  累计大环内酯: 4,953\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 95/105: D012-53344cpds_unlimited.pkl.gz\n",
      "  加载分子: 53344 个\n",
      "  分为 11 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   8 out of  11 | elapsed:    1.3s remaining:    0.5s\n",
      "[Parallel(n_jobs=128)]: Done  11 out of  11 | elapsed:    1.6s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 90.5%\n",
      "  累计大环内酯: 4,953\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 96/105: D020-2-45298_unlimited.pkl.gz\n",
      "  加载分子: 45298 个\n",
      "  分为 10 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   8 out of  10 | elapsed:    0.9s remaining:    0.2s\n",
      "[Parallel(n_jobs=128)]: Done  10 out of  10 | elapsed:    1.0s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 91.4%\n",
      "  累计大环内酯: 4,953\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 97/105: natx -34910_unlimited.pkl.gz\n",
      "  加载分子: 34910 个\n",
      "  分为 7 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   7 out of   7 | elapsed:    1.3s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 92.4%\n",
      "  累计大环内酯: 4,953\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 98/105: T001 TargetMol现货产品20850_unlimited.pkl.gz\n",
      "  加载分子: 20798 个\n",
      "  分为 5 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   2 out of   5 | elapsed:    0.7s remaining:    1.0s\n",
      "[Parallel(n_jobs=128)]: Done   5 out of   5 | elapsed:    1.0s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 68 个\n",
      "    环大小分布: {12: 11, 18: 9, 14: 10, 16: 25, 13: 2, 19: 2, 15: 7, 17: 2}\n",
      "  总体进度: 93.3%\n",
      "  累计大环内酯: 5,021\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 99/105: T001-20726__unlimited.pkl.gz\n",
      "  加载分子: 20674 个\n",
      "  分为 5 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   2 out of   5 | elapsed:    0.6s remaining:    1.0s\n",
      "[Parallel(n_jobs=128)]: Done   5 out of   5 | elapsed:    1.0s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 67 个\n",
      "    环大小分布: {14: 10, 16: 24, 12: 11, 18: 9, 13: 2, 19: 2, 17: 2, 15: 7}\n",
      "  总体进度: 94.3%\n",
      "  累计大环内酯: 5,088\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 100/105: megx -6372_unlimited.pkl.gz\n",
      "  加载分子: 6372 个\n",
      "  分为 2 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   2 out of   2 | elapsed:    0.5s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 72 个\n",
      "    环大小分布: {12: 16, 16: 5, 18: 8, 13: 6, 14: 22, 19: 12, 15: 3}\n",
      "  总体进度: 95.2%\n",
      "  累计大环内酯: 5,160\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 101/105: D021-1_3_unlimited.pkl.gz\n",
      "  加载分子: 19992 个\n",
      "  分为 4 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   4 out of   4 | elapsed:    0.9s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 96.2%\n",
      "  累计大环内酯: 5,160\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 102/105: D104_unlimited.pkl.gz\n",
      "  加载分子: 26848 个\n",
      "  分为 6 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   3 out of   6 | elapsed:    0.6s remaining:    0.6s\n",
      "[Parallel(n_jobs=128)]: Done   6 out of   6 | elapsed:    0.9s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 97.1%\n",
      "  累计大环内酯: 5,160\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 103/105: D137-5007cpds_unlimited.pkl.gz\n",
      "  加载分子: 5007 个\n",
      "  分为 2 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n",
      "[Parallel(n_jobs=128)]: Done   2 out of   2 | elapsed:    0.3s finished\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 98.1%\n",
      "  累计大环内酯: 5,160\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 104/105: macrox -4063_unlimited.pkl.gz\n",
      "  加载分子: 4063 个\n",
      "  分为 1 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 99.0%\n",
      "  累计大环内酯: 5,160\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "处理文件 105/105: D059_2_3330__unlimited.pkl.gz\n",
      "  加载分子: 3329 个\n",
      "  分为 1 个分子批次\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[Parallel(n_jobs=128)]: Using backend LokyBackend with 128 concurrent workers.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  文件处理完成:\n",
      "    发现大环内酯: 0 个\n",
      "  总体进度: 100.0%\n",
      "  累计大环内酯: 5,160\n",
      "  识别速度: 1.8 mol/s\n",
      "\n",
      "=== 分子级并行识别完成 ===\n",
      "总识别时间: 2830.96 秒\n",
      "处理分子总数: 31,080,720\n",
      "总大环内酯分子数: 5,160\n",
      "平均识别速度: 1.8 mol/s\n",
      "大环内酯比例: 0.017%\n",
      "\n",
      "🎯 各环大小分子分布:\n",
      "  12元环: 501 个 (9.71%)\n",
      "  13元环: 600 个 (11.63%)\n",
      "  14元环: 2,486 个 (48.18%)\n",
      "  15元环: 135 个 (2.62%)\n",
      "  16元环: 1,148 个 (22.25%)\n",
      "  17元环: 52 个 (1.01%)\n",
      "  18元环: 152 个 (2.95%)\n",
      "  19元环: 77 个 (1.49%)\n",
      "  20元环: 9 个 (0.17%)\n"
     ]
    }
   ],
   "source": [
    "if unlimited_binary_files:\n",
    "    # 设置分子级并行识别参数\n",
    "    N_JOBS_MOLECULE = min(int(multiprocessing.cpu_count() * 0.8), 128)  # 分子级可以用更多进程\n",
    "    MOLECULES_PER_BATCH = 5000  # 每批处理5000个分子\n",
    "    \n",
    "    print(f\"\\n=== 分子级并行大环内酯识别 ===\")\n",
    "    print(f\"并行进程数: {N_JOBS_MOLECULE}\")\n",
    "    print(f\"分子批大小: {MOLECULES_PER_BATCH}\")\n",
    "    print(f\"待处理二进制文件数: {len(unlimited_binary_files)}\")\n",
    "    print(f\"注意：现在是分子级并行，不是文件级\")\n",
    "    \n",
    "    def process_molecule_batch(molecule_batch: List[Chem.Mol], batch_id: int) -> Dict[int, List[Chem.Mol]]:\n",
    "        \"\"\"\n",
    "        处理一批分子的函数（用于分子级并行）\n",
    "        \n",
    "        Args:\n",
    "            molecule_batch: 分子批次\n",
    "            batch_id: 批次ID\n",
    "        \n",
    "        Returns:\n",
    "            按环大小分类的分子字典\n",
    "        \"\"\"\n",
    "        batch_ring_molecules = defaultdict(list)\n",
    "        batch_macrolactone_count = 0\n",
    "        \n",
    "        for mol in molecule_batch:\n",
    "            if mol is None:\n",
    "                continue\n",
    "            \n",
    "            try:\n",
    "                # 识别12-20元环\n",
    "                ring_sizes = MacroLactoneAnalyzer.detect_ring_sizes(mol)\n",
    "                \n",
    "                # 如果有12-20元环，检查是否为大环内酯\n",
    "                if ring_sizes:\n",
    "                    for ring_size in ring_sizes:\n",
    "                        if ring_size in supported_ring_sizes:\n",
    "                            # 获取环原子\n",
    "                            ring_atoms = get_ring_atoms_by_size(mol, ring_size)\n",
    "                            \n",
    "                            if ring_atoms:\n",
    "                                # 检查环上是否有酯键\n",
    "                                has_ester = MacroLactoneAnalyzer.has_ester_on_ring(\n",
    "                                    mol, ring_atoms, [\"[C](=O)[O]\", \"C(=O)O\"]\n",
    "                                )\n",
    "                                \n",
    "                                if has_ester:\n",
    "                                    # 这是有效的大环内酯\n",
    "                                    mol.SetProp('_batch_id', str(batch_id))\n",
    "                                    batch_ring_molecules[ring_size].append(mol)\n",
    "                                    batch_macrolactone_count += 1\n",
    "                                    \n",
    "            except Exception as e:\n",
    "                continue\n",
    "        \n",
    "        return dict(batch_ring_molecules)\n",
    "    \n",
    "    # 处理结果记录\n",
    "    total_macrolactones_found = 0\n",
    "    total_molecules_processed = 0\n",
    "    macrolactone_counts = defaultdict(int)\n",
    "    \n",
    "    start_time = time.time()\n",
    "    \n",
    "    # 逐个文件处理，每个文件内部分子级并行\n",
    "    for file_idx, binary_file in enumerate(unlimited_binary_files):\n",
    "        print(f\"\\n处理文件 {file_idx + 1}/{len(unlimited_binary_files)}: {binary_file.name}\")\n",
    "        \n",
    "        try:\n",
    "            # 加载分子\n",
    "            if binary_file.suffix == '.gz':\n",
    "                with gzip.open(binary_file, 'rb') as f:\n",
    "                    molecules = pickle.load(f)\n",
    "            else:\n",
    "                with open(binary_file, 'rb') as f:\n",
    "                    molecules = pickle.load(f)\n",
    "            \n",
    "            print(f\"  加载分子: {len(molecules)} 个\")\n",
    "            total_molecules_processed += len(molecules)\n",
    "            \n",
    "            # 分批处理分子（分子级并行）\n",
    "            molecule_batches = [molecules[i:i + MOLECULES_PER_BATCH] for i in range(0, len(molecules), MOLECULES_PER_BATCH)]\n",
    "            print(f\"  分为 {len(molecule_batches)} 个分子批次\")\n",
    "            \n",
    "            # 并行处理分子批次\n",
    "            batch_results = Parallel(\n",
    "                n_jobs=N_JOBS_MOLECULE,\n",
    "                backend='loky',\n",
    "                verbose=1\n",
    "            )(\n",
    "                delayed(process_molecule_batch)(batch, batch_idx)\n",
    "                for batch_idx, batch in enumerate(molecule_batches)\n",
    "            )\n",
    "            \n",
    "            # 合并批次结果\n",
    "            file_macrolactones = 0\n",
    "            file_ring_counts = defaultdict(int)\n",
    "            \n",
    "            for batch_idx, ring_dict in enumerate(batch_results):\n",
    "                batch_macrolactones = sum(len(mols) for mols in ring_dict.values())\n",
    "                file_macrolactones += batch_macrolactones\n",
    "                \n",
    "                # 添加到总结果中\n",
    "                for ring_size, molecules in ring_dict.items():\n",
    "                    macrolactone_molecules[f\"macrolactone_ring{ring_size}_list\"].extend(molecules)\n",
    "                    macrolactone_counts[ring_size] += len(molecules)\n",
    "                    file_ring_counts[ring_size] += len(molecules)\n",
    "            \n",
    "            total_macrolactones_found += file_macrolactones\n",
    "            \n",
    "            print(f\"  文件处理完成:\")\n",
    "            print(f\"    发现大环内酯: {file_macrolactones} 个\")\n",
    "            if file_macrolactones > 0:\n",
    "                print(f\"    环大小分布: {dict(file_ring_counts)}\")\n",
    "            \n",
    "        except Exception as e:\n",
    "            print(f\"  文件处理失败: {e}\")\n",
    "            continue\n",
    "        \n",
    "        # 显示总体进度\n",
    "        elapsed_time = time.time() - start_time\n",
    "        progress = (file_idx + 1) / len(unlimited_binary_files) * 100\n",
    "        avg_speed = total_macrolactones_found / elapsed_time if elapsed_time > 0 else 0\n",
    "        \n",
    "        print(f\"  总体进度: {progress:.1f}%\")\n",
    "        print(f\"  累计大环内酯: {total_macrolactones_found:,}\")\n",
    "        print(f\"  识别速度: {avg_speed:.1f} mol/s\")\n",
    "        \n",
    "        # 清理内存\n",
    "        gc.collect()\n",
    "    \n",
    "    total_matching_time = time.time() - start_time\n",
    "    \n",
    "    print(f\"\\n=== 分子级并行识别完成 ===\")\n",
    "    print(f\"总识别时间: {total_matching_time:.2f} 秒\")\n",
    "    print(f\"处理分子总数: {total_molecules_processed:,}\")\n",
    "    print(f\"总大环内酯分子数: {total_macrolactones_found:,}\")\n",
    "    print(f\"平均识别速度: {total_macrolactones_found/total_matching_time:.1f} mol/s\")\n",
    "    print(f\"大环内酯比例: {(total_macrolactones_found/total_molecules_processed)*100:.3f}%\")\n",
    "    \n",
    "    # 显示最终统计\n",
    "    print(f\"\\n🎯 各环大小分子分布:\")\n",
    "    for ring_size in supported_ring_sizes:\n",
    "        count = len(macrolactone_molecules[f\"macrolactone_ring{ring_size}_list\"])\n",
    "        percentage = (count / total_macrolactones_found) * 100 if total_macrolactones_found > 0 else 0\n",
    "        print(f\"  {ring_size}元环: {count:,} 个 ({percentage:.2f}%)\")\n",
    "    \n",
    "else:\n",
    "    print(\"没有无限制预处理文件，无法进行识别！\")\n",
    "    total_macrolactones_found = 0\n",
    "    total_matching_time = 0\n",
    "    total_molecules_processed = 0"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 6. 保存完整结果"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "=== 保存完整结果 ===\n",
      "处理 12元环分子: 501 个\n",
      "处理 13元环分子: 600 个\n",
      "处理 14元环分子: 2486 个\n",
      "处理 15元环分子: 135 个\n",
      "处理 16元环分子: 1148 个\n",
      "处理 17元环分子: 52 个\n",
      "处理 18元环分子: 152 个\n",
      "处理 19元环分子: 77 个\n",
      "处理 20元环分子: 9 个\n",
      "总属性标签数: 10\n",
      "\n",
      "处理 12元环数据: 501 个分子\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[01:15:10] WARNING: Ambiguous stereo: bond(s)\n",
      "\n",
      "[01:15:10] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:10] WARNING: Metal was disconnected; Proton(s) added/removed; Omitted undefined stereo\n",
      "\n",
      "[01:15:10] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:10] WARNING: Omitted undefined stereo\n",
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      "\n",
      "[01:15:10] WARNING: Ambiguous stereo: bond(s)\n",
      "\n",
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      "\n",
      "[01:15:10] WARNING: Ambiguous stereo: bond(s)\n",
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      "[01:15:10] WARNING: Omitted undefined stereo\n",
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      "\n",
      "[01:15:10] WARNING: Ambiguous stereo: bond(s)\n",
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      "[01:15:11] WARNING: Omitted undefined stereo\n",
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      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Metal was disconnected; Proton(s) added/removed; Omitted undefined stereo\n",
      "\n",
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      "[01:15:11] WARNING: Ambiguous stereo: bond(s)\n",
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      "\n",
      "[01:15:11] WARNING: Ambiguous stereo: bond(s)\n",
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      "[01:15:11] WARNING: Omitted undefined stereo\n",
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      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "✅ 保存 12元环结果: 501 行 × 10 列\n",
      "   文件: /home/zly/project/search_macro/macrolactone_ring_results_complete/macrolactone_ring12_complete.csv\n",
      "   文件大小: 0.13 MB\n",
      "\n",
      "处理 13元环数据: 600 个分子\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Proton(s) added/removed; Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Charges were rearranged; Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Proton(s) added/removed; Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Charges were rearranged; Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "✅ 保存 13元环结果: 600 行 × 10 列\n",
      "   文件: /home/zly/project/search_macro/macrolactone_ring_results_complete/macrolactone_ring13_complete.csv\n",
      "   文件大小: 0.17 MB\n",
      "\n",
      "处理 14元环数据: 2486 个分子\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Charges were rearranged\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Charges were rearranged\n",
      "\n",
      "[01:15:11] WARNING: Charges were rearranged\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Charges were rearranged\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:11] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Proton(s) added/removed\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Proton(s) added/removed; Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Charges were rearranged; Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo; Ambiguous stereo: bond(s)\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Charges were rearranged\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 1000/2486 个分子\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Charges were rearranged\n",
      "\n",
      "[01:15:12] WARNING: Charges were rearranged\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Charges were rearranged\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Charges were rearranged; Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Charges were rearranged; Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Ambiguous stereo: bond(s)\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 2000/2486 个分子\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Proton(s) added/removed\n",
      "\n",
      "[01:15:12] WARNING: Proton(s) added/removed\n",
      "\n",
      "[01:15:12] WARNING: Proton(s) added/removed\n",
      "\n",
      "[01:15:12] WARNING: Proton(s) added/removed\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Charges were rearranged\n",
      "\n",
      "[01:15:12] WARNING: Proton(s) added/removed\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:12] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Charges were rearranged\n",
      "\n",
      "[01:15:13] WARNING: Charges were rearranged\n",
      "\n",
      "[01:15:13] WARNING: Charges were rearranged\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "✅ 保存 14元环结果: 2486 行 × 10 列\n",
      "   文件: /home/zly/project/search_macro/macrolactone_ring_results_complete/macrolactone_ring14_complete.csv\n",
      "   文件大小: 0.86 MB\n",
      "\n",
      "处理 15元环数据: 135 个分子\n",
      "✅ 保存 15元环结果: 135 行 × 10 列\n",
      "   文件: /home/zly/project/search_macro/macrolactone_ring_results_complete/macrolactone_ring15_complete.csv\n",
      "   文件大小: 0.05 MB\n",
      "\n",
      "处理 16元环数据: 1148 个分子\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Charges were rearranged\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Charges were rearranged\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Proton(s) added/removed; Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Charges were rearranged\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:13] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Charges were rearranged\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Charges were rearranged; Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
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      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
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      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
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      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
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      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
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      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
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      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
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      "[01:15:14] WARNING: Omitted undefined stereo\n",
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      "[01:15:14] WARNING: Omitted undefined stereo\n",
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      "[01:15:14] WARNING: Omitted undefined stereo\n",
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      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Charges were rearranged; Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
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      "\n",
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      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
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      "\n",
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      "\n",
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      "\n",
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      "\n",
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      "\n",
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      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
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      "\n",
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      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
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      "\n",
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      "\n",
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      "\n",
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      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Proton(s) added/removed; Omitted undefined stereo\n",
      "\n",
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      "\n",
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      "\n",
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      "\n",
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      "\n",
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      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Proton(s) added/removed\n",
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      "\n",
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      "\n",
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      "\n",
      "[01:15:14] WARNING: Proton(s) added/removed\n",
      "\n",
      "[01:15:14] WARNING: Proton(s) added/removed; Omitted undefined stereo\n",
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      "\n",
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      "\n",
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      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Proton(s) added/removed\n",
      "\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  已处理 1000/1148 个分子\n",
      "✅ 保存 16元环结果: 1148 行 × 10 列\n",
      "   文件: /home/zly/project/search_macro/macrolactone_ring_results_complete/macrolactone_ring16_complete.csv\n",
      "   文件大小: 0.57 MB\n",
      "\n",
      "处理 17元环数据: 52 个分子\n",
      "✅ 保存 17元环结果: 52 行 × 10 列\n",
      "   文件: /home/zly/project/search_macro/macrolactone_ring_results_complete/macrolactone_ring17_complete.csv\n",
      "   文件大小: 0.01 MB\n",
      "\n",
      "处理 18元环数据: 152 个分子\n",
      "✅ 保存 18元环结果: 152 行 × 10 列\n",
      "   文件: /home/zly/project/search_macro/macrolactone_ring_results_complete/macrolactone_ring18_complete.csv\n",
      "   文件大小: 0.06 MB\n",
      "\n",
      "处理 19元环数据: 77 个分子\n",
      "✅ 保存 19元环结果: 77 行 × 10 列\n",
      "   文件: /home/zly/project/search_macro/macrolactone_ring_results_complete/macrolactone_ring19_complete.csv\n",
      "   文件大小: 0.03 MB\n",
      "\n",
      "处理 20元环数据: 9 个分子\n",
      "✅ 保存 20元环结果: 9 行 × 10 列\n",
      "   文件: /home/zly/project/search_macro/macrolactone_ring_results_complete/macrolactone_ring20_complete.csv\n",
      "   文件大小: 0.00 MB\n",
      "\n",
      "✅ 所有CSV文件保存完成!\n",
      "保存的环大小: ['ring_12', 'ring_13', 'ring_14', 'ring_15', 'ring_16', 'ring_17', 'ring_18', 'ring_19', 'ring_20']\n",
      "✅ 完整README生成: /home/zly/project/search_macro/macrolactone_ring_results_complete/README.md\n",
      "✅ 处理摘要保存: /home/zly/project/search_macro/macrolactone_ring_results_complete/processing_summary.csv\n",
      "\n",
      "🎯 完整修复版总结:\n",
      "  修复问题: 数量限制 + 方法错误 + 识别逻辑 + 并行策略\n",
      "  预处理分子: 31,080,720\n",
      "  大环内酯分子: 5,160\n",
      "  识别成功率: 0.017%\n",
      "  总处理时间: 9990.50 秒\n",
      "\n",
      "✅ 完整修复版处理完成! 结果保存在: /home/zly/project/search_macro/macrolactone_ring_results_complete\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[01:15:14] WARNING: Proton(s) added/removed\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Proton(s) added/removed\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Proton(s) added/removed\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Proton(s) added/removed\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Charges were rearranged; Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Proton(s) added/removed\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n",
      "[01:15:14] WARNING: Omitted undefined stereo\n",
      "\n"
     ]
    }
   ],
   "source": [
    "if total_macrolactones_found > 0:\n",
    "    print(\"=== 保存完整结果 ===\")\n",
    "    \n",
    "    # 收集所有属性标签\n",
    "    all_properties = set()\n",
    "    basic_properties = {'smiles', 'inchi', 'mol_weight', 'num_atoms', 'num_bonds', 'num_rings', \n",
    "                       '_source_file', '_ring_size', '_original_file', '_batch_id'}\n",
    "    \n",
    "    for ring_size in supported_ring_sizes:\n",
    "        molecule_list = macrolactone_molecules[f\"macrolactone_ring{ring_size}_list\"]\n",
    "        print(f\"处理 {ring_size}元环分子: {len(molecule_list)} 个\")\n",
    "        \n",
    "        for mol in molecule_list:\n",
    "            if mol is not None:\n",
    "                prop_names = mol.GetPropNames()\n",
    "                all_properties.update(prop_names)\n",
    "    \n",
    "    all_properties.update(basic_properties)\n",
    "    print(f\"总属性标签数: {len(all_properties)}\")\n",
    "    \n",
    "    # 为每个环大小创建CSV文件\n",
    "    csv_files = {}\n",
    "    \n",
    "    for ring_size in supported_ring_sizes:\n",
    "        molecule_list = macrolactone_molecules[f\"macrolactone_ring{ring_size}_list\"]\n",
    "        \n",
    "        if not molecule_list:\n",
    "            print(f\"\\n{ring_size}元环: 没有分子，跳过\")\n",
    "            continue\n",
    "        \n",
    "        print(f\"\\n处理 {ring_size}元环数据: {len(molecule_list)} 个分子\")\n",
    "        \n",
    "        # 提取所有分子的属性\n",
    "        molecules_data = []\n",
    "        for mol_idx, mol in enumerate(molecule_list):\n",
    "            if mol is None:\n",
    "                continue\n",
    "            \n",
    "            mol_data = {}\n",
    "            \n",
    "            # 填充所有属性\n",
    "            for prop_name in all_properties:\n",
    "                if prop_name in basic_properties:\n",
    "                    # 处理基本属性\n",
    "                    if prop_name == 'smiles':\n",
    "                        mol_data[prop_name] = Chem.MolToSmiles(mol)\n",
    "                    elif prop_name == 'inchi':\n",
    "                        mol_data[prop_name] = Chem.MolToInchi(mol)\n",
    "                    elif prop_name == 'mol_weight':\n",
    "                        mol_data[prop_name] = Descriptors.ExactMolWt(mol)\n",
    "                    elif prop_name == 'num_atoms':\n",
    "                        mol_data[prop_name] = mol.GetNumAtoms()\n",
    "                    elif prop_name == 'num_bonds':\n",
    "                        mol_data[prop_name] = mol.GetNumBonds()\n",
    "                    elif prop_name == 'num_rings':\n",
    "                        mol_data[prop_name] = Chem.rdMolDescriptors.CalcNumRings(mol)\n",
    "                    elif prop_name in ['_source_file', '_original_file', '_batch_id', '_ring_size']:\n",
    "                        try:\n",
    "                            mol_data[prop_name] = mol.GetProp(prop_name)\n",
    "                        except:\n",
    "                            mol_data[prop_name] = ''\n",
    "                    else:\n",
    "                        mol_data[prop_name] = ''\n",
    "                else:\n",
    "                    # 处理SDF文件属性\n",
    "                    try:\n",
    "                        mol_data[prop_name] = mol.GetProp(prop_name)\n",
    "                    except:\n",
    "                        mol_data[prop_name] = ''\n",
    "            \n",
    "            molecules_data.append(mol_data)\n",
    "            \n",
    "            # 每处理1000个分子显示进度\n",
    "            if (mol_idx + 1) % 1000 == 0:\n",
    "                print(f\"  已处理 {mol_idx + 1}/{len(molecule_list)} 个分子\")\n",
    "        \n",
    "        # 创建DataFrame\n",
    "        df = pd.DataFrame(molecules_data)\n",
    "        \n",
    "        # 保存为CSV文件\n",
    "        csv_file = macrolactone_results_dir / f\"macrolactone_ring{ring_size}_complete.csv\"\n",
    "        df.to_csv(csv_file, index=False, encoding='utf-8')\n",
    "        csv_files[f\"ring_{ring_size}\"] = csv_file\n",
    "        \n",
    "        print(f\"✅ 保存 {ring_size}元环结果: {len(df)} 行 × {len(df.columns)} 列\")\n",
    "        print(f\"   文件: {csv_file}\")\n",
    "        print(f\"   文件大小: {csv_file.stat().st_size / (1024**2):.2f} MB\")\n",
    "    \n",
    "    print(f\"\\n✅ 所有CSV文件保存完成!\")\n",
    "    print(f\"保存的环大小: {list(csv_files.keys())}\")\n",
    "    \n",
    "    # 生成完整README\n",
    "    readme_content = f\"\"\"\n",
    "# 大环内酯环大小识别完整版结果\n",
    "\n",
    "## 🎯 完整修复概述\n",
    "\n",
    "本版本解决了所有之前的问题，实现了真正的高效大环内酯识别：\n",
    "\n",
    "### 🔧 修复的关键问题\n",
    "\n",
    "#### 1. **预处理分子数量限制**\n",
    "- **问题**: 每个文件只处理5万个分子\n",
    "- **解决**: 移除所有限制，处理所有分子\n",
    "- **结果**: 从609万分子增加到完整数据集\n",
    "\n",
    "#### 2. **方法调用错误**\n",
    "- **问题**: `'MacrolactoneFragmenter' object has no attribute 'detect_ring_sizes'`\n",
    "- **解决**: 使用正确的 `MacroLactoneAnalyzer.detect_ring_sizes()`\n",
    "- **结果**: 识别逻辑正常工作\n",
    "\n",
    "#### 3. **大环内酯识别逻辑**\n",
    "- **问题**: 只识别环大小，未验证酯键\n",
    "- **解决**: 添加酯键验证 `has_ester_on_ring()`\n",
    "- **结果**: 只识别真正的大环内酯分子\n",
    "\n",
    "#### 4. **并行处理策略**\n",
    "- **问题**: 文件级并行，效率不高\n",
    "- **解决**: 实现分子级并行处理\n",
    "- **结果**: 真正的高效并行识别\n",
    "\n",
    "## 📊 处理结果统计\n",
    "\n",
    "### 数据处理统计\n",
    "- **总SDF文件**: {len(all_sdf_files)} 个（不去重）\n",
    "- **数据总量**: 84.78 GB\n",
    "- **预处理分子数**: {total_molecules_processed:,}\n",
    "- **大环内酯分子数**: {total_macrolactones_found:,}\n",
    "- **识别成功率**: {(total_macrolactones_found/total_molecules_processed)*100:.3f}%\n",
    "\n",
    "### 性能指标\n",
    "- **预处理时间**: {total_preprocessing_time:.2f} 秒\n",
    "- **识别时间**: {total_matching_time:.2f} 秒\n",
    "- **总处理时间**: {total_preprocessing_time + total_matching_time:.2f} 秒\n",
    "- **识别速度**: {total_macrolactones_found/total_matching_time:.1f} mol/s\n",
    "- **并行进程**: {N_JOBS_MOLECULE} 个\n",
    "\n",
    "### 按环大小分类结果\n",
    "\n",
    "| 环大小 | 分子数量 | 占比 | CSV文件 |\n",
    "|--------|----------|------|---------|\n",
    "\"\"\"\n",
    "    \n",
    "    for ring_size in supported_ring_sizes:\n",
    "        count = len(macrolactone_molecules[f\"macrolactone_ring{ring_size}_list\"])\n",
    "        percentage = (count / total_macrolactones_found) * 100 if total_macrolactones_found > 0 else 0\n",
    "        readme_content += f\"| {ring_size}元环 | {count:,} | {percentage:.2f}% | macrolactone_ring{ring_size}_complete.csv |\\n\"\n",
    "    \n",
    "    readme_content += f\"\"\"\n",
    "\n",
    "## 🚀 技术创新\n",
    "\n",
    "### 两阶段优化架构\n",
    "1. **无限制预处理**: SDF → 高效二进制格式\n",
    "2. **分子级并行识别**: 真正的并行分子处理\n",
    "\n",
    "### 增强识别算法\n",
    "- **环大小识别**: `MacroLactoneAnalyzer.detect_ring_sizes()`\n",
    "- **酯键验证**: `MacroLactoneAnalyzer.has_ester_on_ring()`\n",
    "- **错误处理**: 单分子失败不影响整体\n",
    "\n",
    "### 高性能并行策略\n",
    "- **文件级**: 逐文件处理，控制内存使用\n",
    "- **分子级**: 每文件内5000分子/批次并行\n",
    "- **进程级**: 最多128进程，80% CPU利用率\n",
    "\n",
    "## 📁 完整文件结构\n",
    "\n",
    "```\n",
    "preprocessed_molecules_unlimited/     # 无限制预处理文件\n",
    "├── *_unlimited.pkl.gz                # 完整的分子数据\n",
    "└── preprocessing_log_*.csv           # 预处理日志\n",
    "\n",
    "macrolactone_ring_results_complete/   # 最终结果目录\n",
    "├── README.md                          # 本文档\n",
    "├── processing_summary.csv             # 处理统计\n",
    "├── all_sdf_properties.txt             # 属性标签列表\n",
    "\"\"\"\n",
    "    \n",
    "    for ring_size in supported_ring_sizes:\n",
    "        if f\"ring_{ring_size}\" in csv_files:\n",
    "            readme_content += f\"├── macrolactone_ring{ring_size}_complete.csv     # {ring_size}元环数据\\n\"\n",
    "    \n",
    "    readme_content += f\"\"\"\n",
    "└── generated_files_list.csv           # 文件清单\n",
    "```\n",
    "\n",
    "## 🏢 商业价值\n",
    "\n",
    "**数据提供商**: 上海陶术公司\n",
    "\n",
    "### 完整可购买性保证\n",
    "- 所有分子均来自上海陶术公司商业数据库\n",
    "- 保留完整的购买信息（产品编号、CAS号、库存等）\n",
    "- 可直接用于药物研发和分子采购\n",
    "\n",
    "### 应用场景\n",
    "- **药物发现**: 大环内酯类抗生素研究\n",
    "- **先导化合物**: 宏环化合物库构建\n",
    "- **结构分析**: 环大小-活性关系研究\n",
    "- **商业采购**: 目标分子批量购买\n",
    "\n",
    "## 💡 使用指南\n",
    "\n",
    "### 数据加载示例\n",
    "```python\n",
    "import pandas as pd\n",
    "from rdkit import Chem\n",
    "\n",
    "# 加载特定环大小数据\n",
    "ring_14_data = pd.read_csv('macrolactone_ring14_complete.csv')\n",
    "print(f\"14元环分子数: {{len(ring_14_data)}}\")\n",
    "\n",
    "# 重建分子对象\n",
    "smiles = ring_14_data.iloc[0]['smiles']\n",
    "mol = Chem.MolFromSmiles(smiles)\n",
    "```\n",
    "\n",
    "### 环大小分布分析\n",
    "```python\n",
    "# 分析所有环大小的分子量分布\n",
    "for ring_size in [12, 13, 14, 15, 16, 17, 18, 19, 20]:\n",
    "    df = pd.read_csv(f'macrolactone_ring{{ring_size}}_complete.csv')\n",
    "    if len(df) > 0:\n",
    "        print(f\"{{ring_size}}元环平均分子量: {{df['mol_weight'].mean():.2f}}\")\n",
    "```\n",
    "\n",
    "## 🎯 质量保证\n",
    "\n",
    "### ✅ 数据完整性\n",
    "- 所有SDF标签信息保留\n",
    "- 属性标签求并集处理\n",
    "- 来源文件可追溯性\n",
    "\n",
    "### ✅ 识别准确性\n",
    "- 12-20元环精确识别\n",
    "- 酯键验证确保大环内酯特征\n",
    "- RDKit专业化学信息学验证\n",
    "\n",
    "### ✅ 处理可靠性\n",
    "- 完整的错误处理机制\n",
    "- 分子级并行处理\n",
    "- 详细的处理日志记录\n",
    "\n",
    "## 📞 联系信息\n",
    "\n",
    "- **数据提供商**: 上海陶术公司\n",
    "- **官网**: https://www.targetmol.com/\n",
    "- **技术支持**: 请参考原始SDF文件中的联系方式\n",
    "\n",
    "---\n",
    "\n",
    "*生成时间: {time.strftime('%Y-%m-%d %H:%M:%S')}*\n",
    "*完整修复版本: v3.0 - 解决所有问题，实现真正高效处理*\n",
    "*处理工具: RDKit + Joblib + Python 3.14*\n",
    "*数据来源: 上海陶术公司化学数据库*\n",
    "*架构: 两阶段无限制预处理 + 分子级并行识别*\n",
    "\"\"\"\n",
    "    \n",
    "    # 保存README文件\n",
    "    readme_file = macrolactone_results_dir / 'README.md'\n",
    "    with open(readme_file, 'w', encoding='utf-8') as f:\n",
    "        f.write(readme_content)\n",
    "    \n",
    "    # 保存处理摘要\n",
    "    summary_stats = {\n",
    "        'version': 'v3.0_complete_fix',\n",
    "        'total_sdf_files': len(all_sdf_files),\n",
    "        'total_data_size_gb': 84.78,\n",
    "        'preprocessing_time_seconds': total_preprocessing_time,\n",
    "        'preprocessed_molecules': total_molecules_processed,\n",
    "        'matching_time_seconds': total_matching_time,\n",
    "        'total_processing_time_seconds': total_preprocessing_time + total_matching_time,\n",
    "        'macrolactones_found': total_macrolactones_found,\n",
    "        'identification_success_rate': (total_macrolactones_found/total_molecules_processed)*100,\n",
    "        'preprocessing_speed_mol_per_sec': total_molecules_processed/total_preprocessing_time,\n",
    "        'matching_speed_mol_per_sec': total_macrolactones_found/total_matching_time if total_matching_time > 0 else 0,\n",
    "        'total_properties': len(all_properties),\n",
    "        'parallel_jobs_used': N_JOBS_MOLECULE,\n",
    "        'molecule_batch_size': MOLECULES_PER_BATCH,\n",
    "        'fixes_applied': 'No molecule limit + Correct method + Ester validation + Molecular-level parallel'\n",
    "    }\n",
    "    \n",
    "    for ring_size in supported_ring_sizes:\n",
    "        count = len(macrolactone_molecules[f\"macrolactone_ring{ring_size}_list\"])\n",
    "        summary_stats[f'ring_{ring_size}_count'] = count\n",
    "        summary_stats[f'ring_{ring_size}_percentage'] = (count / total_macrolactones_found) * 100\n",
    "    \n",
    "    summary_df = pd.DataFrame([summary_stats])\n",
    "    summary_file = macrolactone_results_dir / 'processing_summary.csv'\n",
    "    summary_df.to_csv(summary_file, index=False)\n",
    "    \n",
    "    print(f\"✅ 完整README生成: {readme_file}\")\n",
    "    print(f\"✅ 处理摘要保存: {summary_file}\")\n",
    "    print(f\"\\n🎯 完整修复版总结:\")\n",
    "    print(f\"  修复问题: 数量限制 + 方法错误 + 识别逻辑 + 并行策略\")\n",
    "    print(f\"  预处理分子: {total_molecules_processed:,}\")\n",
    "    print(f\"  大环内酯分子: {total_macrolactones_found:,}\")\n",
    "    print(f\"  识别成功率: {(total_macrolactones_found/total_molecules_processed)*100:.3f}%\")\n",
    "    print(f\"  总处理时间: {total_preprocessing_time + total_matching_time:.2f} 秒\")\n",
    "    print(f\"\\n✅ 完整修复版处理完成! 结果保存在: {macrolactone_results_dir}\")\n",
    "    \n",
    "else:\n",
    "    print(\"没有发现大环内酯分子，无法生成最终文档\")"
   ]
  }
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