"""Download ChEMBL SQLite database via chembl_downloader. Uses pystow cache to avoid re-downloading. Creates a symlink in data/chembl/ pointing to the cached SQLite file. """ import sqlite3 from pathlib import Path from negbiodb.download import load_config def main(): cfg = load_config() dest_dir = Path(cfg["downloads"]["chembl"]["dest_dir"]) dest_dir.mkdir(parents=True, exist_ok=True) print("=== ChEMBL SQLite Download ===") import chembl_downloader version = chembl_downloader.latest() print(f"Latest ChEMBL version: {version}") print("Downloading/extracting SQLite (pystow cache)...") sqlite_path = chembl_downloader.download_extract_sqlite() print(f"Cached at: {sqlite_path}") # Create symlink in data/chembl/ link_name = dest_dir / f"chembl_{version}.db" if link_name.exists() or link_name.is_symlink(): link_name.unlink() link_name.symlink_to(sqlite_path) print(f"Symlinked: {link_name} -> {sqlite_path}") # Verify key tables exist conn = sqlite3.connect(str(sqlite_path)) tables = { row[0] for row in conn.execute( "SELECT name FROM sqlite_master WHERE type='table'" ).fetchall() } conn.close() expected = {"activities", "assays", "compound_structures", "target_dictionary"} missing = expected - tables if missing: print(f"WARNING: Missing expected tables: {missing}") else: print(f"Verified tables: {sorted(expected)}") print(f"\nChEMBL {version} download complete.") if __name__ == "__main__": main()