{
  "cells": [
    {
      "cell_type": "markdown",
      "metadata": {},
      "source": [
        "# 06 — CSV → SQLModel → Table\n\n",
        "Auto-generate a SQLModel from a CSV header, import rows, and query.\n",
        "Demonstrates SQLite/Postgres switching and simple filtering."
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {},
      "source": [
        "## 0. Install (optional) and choose backend\n",
        "- Use SQLite in-memory or file by overriding `db.engine`\n",
        "- Or rely on Postgres via `SQL_*`/`PG*` env vars"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {},
      "outputs": [],
      "source": [
        "# %pip install -e . pytest\n",
        "from sqlmodel_pg_kit import db\n",
        "# Uncomment ONE of the following to use SQLite:\n",
        "# db.engine = db.create_engine('sqlite:///:memory:', echo=False)\n",
        "# db.engine = db.create_engine('sqlite:///./demo.db', echo=False)\n"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {},
      "source": [
        "## 1. Build model from CSV and insert rows\n",
        "We use the sample CSV at `data/molecules_sample.csv`."
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {},
      "source": [
        "### Parameters\n",
        "Set CSV path, optional class/table names, null sentinels, type overrides, and column renames."
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {},
      "outputs": [],
      "source": [
        "# CSV path and optional names\n",
        "csv_path = 'data/molecules_sample.csv'\n",
        "class_name_override = None   # e.g., 'Molecules'\n",
        "table_name_override = None   # e.g., 'molecules'\n",
        "\n",
        "# Null sentinels (in addition to default: '', na, nan, none, null)\n",
        "custom_nulls = ['N/A']\n",
        "\n",
        "# Type overrides: name -> type (bool/int/float/str)\n",
        "type_overrides = {  # e.g., 'count': int, 'qed': float\n",
        "    # 'count': int,\n",
        "} \n",
        "\n",
        "# Rename mappings: original header -> new name before sanitization\n",
        "rename_map = {  # e.g., 'sa': 'sa_score'\n",
        "    # 'sa': 'sa_score',\n",
        "}\n",
        "\n",
        "# Columns to index after import (B-Tree)\n",
        "index_columns = ['qed', 'sa_score']\n"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {},
      "outputs": [],
      "source": [
        "from sqlmodel_pg_kit.csv_import import build_model_from_csv, insert_rows, create_indexes\n",
        "from sqlmodel_pg_kit import create_all\n",
        "from sqlmodel_pg_kit.db import get_session\n",
        "\n",
        "spec, rows = build_model_from_csv(\n",
        "    csv_path,\n",
        "    class_name=class_name_override,\n",
        "    table_name=table_name_override,\n",
        "    null_values=custom_nulls,\n",
        "    type_overrides=type_overrides,\n",
        "    rename_map=rename_map,\n",
        "    warn_on_nulls=True,\n",
        ")\n",
        "spec.model, spec.table_name, spec.columns\n"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {},
      "outputs": [],
      "source": [
        "# Create table and insert\n",
        "create_all()\n",
        "with get_session() as s:\n",
        "    n = insert_rows(spec.model, rows, s)\n",
        "n\n"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {},
      "outputs": [],
      "source": [
        "# Optionally create B-Tree indexes on selected columns\n",
        "from sqlmodel_pg_kit import db\n",
        "created = create_indexes(spec.model, index_columns, db.engine)\n",
        "created\n"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {},
      "source": [
        "## 2. Query a few rows and filters\n",
        "Use SQLModel/SQLAlchemy expressions to filter by inferred columns."
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {},
      "outputs": [],
      "source": [
        "from sqlmodel import select\n",
        "\n",
        "with get_session() as s:\n",
        "    all_rows = s.exec(select(spec.model).order_by(spec.model.id.asc())).all()\n",
        "[(r.id, r.smiles, r.qed, r.sa_score, r.active) for r in all_rows]\n"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {},
      "outputs": [],
      "source": [
        "# Filter: high QED and active\n",
        "with get_session() as s:\n",
        "    hi = s.exec(select(spec.model).where((spec.model.qed>=0.6) & (spec.model.active==True))).all()\n",
        "[(r.smiles, r.qed, r.active) for r in hi]\n"
      ]
    }
  ],
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