"""Load PubChem confirmatory inactive DTI data into NegBioDB. Usage: uv run python scripts/load_pubchem.py """ import argparse import logging from pathlib import Path from negbiodb.db import DEFAULT_DB_PATH from negbiodb.etl_pubchem import run_pubchem_etl def main(): parser = argparse.ArgumentParser(description="Load PubChem inactives into NegBioDB") parser.add_argument( "--db-path", type=Path, default=DEFAULT_DB_PATH, help="Path to NegBioDB SQLite database", ) parser.add_argument( "--chunksize", type=int, default=None, help="Chunk size for streaming bioactivities TSV", ) args = parser.parse_args() logging.basicConfig(level=logging.INFO, format="%(asctime)s %(levelname)s %(message)s") print("=== PubChem ETL ===") stats = run_pubchem_etl(args.db_path, chunksize=args.chunksize) print("\n=== PubChem ETL Summary ===") print(f"Rows read: {stats['rows_read']}") print(f"Filtered: {stats['rows_filtered_inactive_confirmatory']}") print(f"Mapped ready: {stats['rows_mapped_ready']}") print(f"Skipped: {stats['rows_skipped']}") print(f"Attempted ins: {stats['rows_attempted_insert']}") print(f"Inserted: {stats['results_inserted']}") print(f"Pairs total: {stats['pairs_total']}") print("\nPubChem ETL complete.") if __name__ == "__main__": main()