"""Load ChEMBL inactive DTI data into NegBioDB. Usage: uv run python scripts/load_chembl.py [--chembl-db PATH] Prerequisites: - Database created: make db - ChEMBL data downloaded: make download-chembl """ import argparse import logging from pathlib import Path from negbiodb.db import DEFAULT_DB_PATH from negbiodb.etl_chembl import run_chembl_etl def main(): parser = argparse.ArgumentParser(description="Load ChEMBL inactives into NegBioDB") parser.add_argument( "--db-path", type=Path, default=DEFAULT_DB_PATH, help="Path to NegBioDB SQLite database", ) parser.add_argument( "--chembl-db", type=Path, default=None, help="Path to ChEMBL SQLite database (auto-detected if not specified)", ) args = parser.parse_args() logging.basicConfig( level=logging.INFO, format="%(asctime)s %(levelname)s %(message)s", ) print("=== ChEMBL ETL ===") stats = run_chembl_etl(args.db_path, chembl_db_path=args.chembl_db) print(f"\n=== ChEMBL ETL Summary ===") print(f"Extracted: {stats['records_extracted']} records from ChEMBL") print(f"Compounds: {stats['compounds_standardized']} standardized, " f"{stats['compounds_failed_rdkit']} failed RDKit") print(f"Targets: {stats['targets_prepared']} prepared") print(f"Results: {stats['results_inserted']} inserted, " f"{stats['results_skipped']} skipped") print(f"Pairs: {stats['pairs_total']} total compound-target pairs (all sources)") print("\nChEMBL ETL complete.") if __name__ == "__main__": main()