pipeline/rescore_batch.py

from __future__ import annotations

import argparse
from pathlib import Path
import sys

ROOT_DIR = Path(__file__).resolve().parents[1]
if str(ROOT_DIR) not in sys.path:
    sys.path.insert(0, str(ROOT_DIR))

import pandas as pd


def main() -> int:
    parser = argparse.ArgumentParser(description="Rescore docking batch with interface proxy")
    parser.add_argument("--input", required=True)
    parser.add_argument("--output", required=True)
    parser.add_argument("--interface-weight", type=float, default=1.0)
    args = parser.parse_args()

    df = pd.read_csv(args.input)
    if "interface_contact_proxy" not in df.columns:
        df["interface_contact_proxy"] = (-df["docking_score"]).clip(lower=0) / 10.0
    df["final_score"] = df["docking_score"] - args.interface_weight * df["interface_contact_proxy"]
    out = Path(args.output)
    out.parent.mkdir(parents=True, exist_ok=True)
    df.to_csv(out, index=False)
    return 0


if __name__ == "__main__":
    raise SystemExit(main())