"""Download required PubChem files for NegBioDB ETL via HTTPS. Files: - bioactivities.tsv.gz (~2.8 GB) - bioassays.tsv.gz (~100+ MB) - Aid2GeneidAccessionUniProt.gz (~tens of MB) - Sid2CidSMILES.gz (~hundreds of MB) """ import gzip from pathlib import Path from negbiodb.download import ( check_disk_space, download_file_http, load_config, verify_file_exists, ) def _download_and_verify(url: str, dest: Path, min_bytes: int, desc: str) -> None: print(f"\n[{desc}]") print(f"URL: {url}") print(f"Dest: {dest}") download_file_http(url, dest, desc=desc) if not verify_file_exists(dest, min_bytes=min_bytes): print(f"WARNING: {dest.name} smaller than expected ({min_bytes / 1e6:.1f} MB)") def main(): cfg = load_config() dl = cfg["downloads"]["pubchem"] files = [ { "url": dl["url"], "dest": Path(dl["dest"]), "min_size": dl["min_size_bytes"], "desc": "PubChem bioactivities.tsv.gz", }, { "url": dl["bioassays_url"], "dest": Path(dl["bioassays_dest"]), "min_size": dl["bioassays_min_size_bytes"], "desc": "PubChem bioassays.tsv.gz", }, { "url": dl["aid_uniprot_url"], "dest": Path(dl["aid_uniprot_dest"]), "min_size": dl["aid_uniprot_min_size_bytes"], "desc": "PubChem Aid2GeneidAccessionUniProt.gz", }, { "url": dl["sid_cid_smiles_url"], "dest": Path(dl["sid_cid_smiles_dest"]), "min_size": dl["sid_cid_smiles_min_size_bytes"], "desc": "PubChem Sid2CidSMILES.gz", }, ] print(f"=== PubChem Bioactivities Download ===") print("Downloading all required PubChem ETL files.") check_disk_space(files[0]["dest"].parent, required_gb=6.0) for spec in files: _download_and_verify( url=spec["url"], dest=spec["dest"], min_bytes=spec["min_size"], desc=spec["desc"], ) # Print first few lines to verify column names print("\n--- First 3 lines (header + 2 rows) ---") with gzip.open(files[0]["dest"], "rt") as f: for i, line in enumerate(f): if i >= 3: break print(line.rstrip()[:200]) print("\nPubChem download complete (all files).") if __name__ == "__main__": main()