scripts/download_rdock_validation_sets.py

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 <official_ASTEX_tar.gz> --out data/rdock_validation/ASTEX_rDock_TestSet
  python scripts/download_rdock_validation_sets.py --url <official_DUD_tar.gz> --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())