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504d922 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 | 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())
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