"""Run drug name resolution cascade on NegBioDB-CT database. 4-step cascade: Step 1: ChEMBL molecule_synonyms exact match Step 2: PubChem REST API name lookup Step 3: Fuzzy match (Jaro-Winkler > 0.90) Step 4: Manual override CSV Prerequisites: - AACT data loaded (scripts_ct/load_aact.py) - ChEMBL SQLite downloaded (data/chembl/) Usage: python scripts_ct/resolve_drugs.py [--db DB_PATH] [--skip-pubchem] [--skip-fuzzy] """ import argparse import logging from pathlib import Path from negbiodb_ct.drug_resolver import run_drug_resolution from negbiodb_ct.ct_db import DEFAULT_CT_DB_PATH def main(): parser = argparse.ArgumentParser( description="Resolve drug intervention names to ChEMBL IDs" ) parser.add_argument( "--db", type=str, default=str(DEFAULT_CT_DB_PATH), help="Path to CT database (default: data/negbiodb_ct.db)", ) parser.add_argument( "--chembl-db", type=str, default=None, help="Path to ChEMBL SQLite (default: auto-detect from config)", ) parser.add_argument( "--skip-pubchem", action="store_true", help="Skip PubChem API step (Step 2)", ) parser.add_argument( "--skip-fuzzy", action="store_true", help="Skip fuzzy matching step (Step 3)", ) parser.add_argument( "--verbose", "-v", action="store_true", help="Enable verbose logging", ) args = parser.parse_args() logging.basicConfig( level=logging.DEBUG if args.verbose else logging.INFO, format="%(asctime)s %(name)s %(levelname)s %(message)s", ) chembl_path = Path(args.chembl_db) if args.chembl_db else None print("=== Drug Name Resolution ===") stats = run_drug_resolution( db_path=Path(args.db), chembl_db_path=chembl_path, skip_pubchem=args.skip_pubchem, skip_fuzzy=args.skip_fuzzy, ) print("\n=== Results ===") for k, v in stats.items(): print(f" {k}: {v}") if __name__ == "__main__": main()