from __future__ import annotations import argparse import json from pathlib import Path import sys ROOT = Path(__file__).resolve().parents[1] if str(ROOT) not in sys.path: sys.path.insert(0, str(ROOT)) from docking_pipeline.validation import VALIDATION_URL, download_validation_set EXAMPLES = """Examples: python scripts/download_rdock_validation_sets.py --url --out data/rdock_validation/ASTEX_rDock_TestSet python scripts/download_rdock_validation_sets.py --url --out data/rdock_validation/DUD_rDock_TestSet --force Official index: https://rdock.github.io/validation-sets/ """ def main() -> int: parser = argparse.ArgumentParser( description="Download and unpack an official rDock validation-set archive.", epilog=EXAMPLES, formatter_class=argparse.RawDescriptionHelpFormatter, ) parser.add_argument("--url", required=True, help="Official validation-set tar.gz/zip URL from the rDock validation page") parser.add_argument("--out", required=True, help="Output directory to create/use") parser.add_argument("--force", action="store_true", help="Download/extract even if output directory is non-empty") args = parser.parse_args() out = download_validation_set(args.url, Path(args.out), force=args.force) print(json.dumps({"out": str(out), "official_index": VALIDATION_URL}, indent=2)) return 0 if __name__ == "__main__": raise SystemExit(main())