lingyuzeng
f6c182f38e
1. 目录结构调整： - 创建scripts目录统一存放分析脚本 - 保持数据文件在原有目录结构中 - 生成的CSV文件和PNG图表文件也放在scripts目录下 2. 功能改进： - 更新calculate_qed_values.py脚本，添加对参考分子SDF文件的处理 - 修改analyze_qed_mw_distribution.py脚本，统一使用SDF文件stem名称作为参考分子标识符 - 改进Vina得分提取逻辑，支持从SDF文件中提取所有构象的得分 - 完善KDE分布图绘制，确保参考分子在所有图表中显示统一的名称 3. 文档更新： - 更新README.md中的目录结构说明 - 更新命令行和API使用示例 - 添加详细的使用说明和示例 4. 示例代码： - 更新example_api_usage.py以适应新的目录结构和API调用方式
35 lines
1.3 KiB
Python
35 lines
1.3 KiB
Python
#!/usr/bin/env python
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# -*- coding: utf-8 -*-
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"""
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Example usage of the analyze_qed_mw_distribution API
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"""
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import sys
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import os
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# Add the scripts directory to the path
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sys.path.append(os.path.dirname(os.path.abspath(__file__)))
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from analyze_qed_mw_distribution import main_api
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print("Running analysis examples...")
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# Example 1: Basic usage
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print("\nExample 1: Basic usage")
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main_api(['qed_values_fgbar.csv', 'qed_values_trpe.csv'], ['fgbar', 'trpe'])
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# Example 2: With custom reference scores
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print("\nExample 2: With custom reference scores")
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main_api(['qed_values_fgbar.csv', 'qed_values_trpe.csv'], ['fgbar', 'trpe'],
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reference_scores={'fgbar': {'9NY': -5.268}, 'trpe': {'0GA': -6.531}})
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# Example 3: With specific conformation rank
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print("\nExample 3: With specific conformation rank")
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main_api(['qed_values_fgbar.csv', 'qed_values_trpe.csv'], ['fgbar', 'trpe'], rank=0)
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# Example 4: With both custom reference scores and specific conformation rank
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print("\nExample 4: With both custom reference scores and specific conformation rank")
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main_api(['qed_values_fgbar.csv', 'qed_values_trpe.csv'], ['fgbar', 'trpe'],
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reference_scores={'fgbar': {'9NY': -5.268}, 'trpe': {'0GA': -6.531}}, rank=0)
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print("\nAnalysis complete! Check the generated PNG files.") |