File size: 973 Bytes
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
import json
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))
from libs.docking.backend_rdock import RDockBackend
from libs.utils.config import load_config
def main() -> int:
parser = argparse.ArgumentParser(description="Prepare target structure for docking")
parser.add_argument("--config", default="configs/default.yaml")
parser.add_argument("--work-dir", default="results/target_prep")
args = parser.parse_args()
cfg = load_config(args.config)
root = Path(__file__).resolve().parents[1]
backend = RDockBackend()
target_path = root / cfg["data"]["target_path"]
context = backend.prepare_target(target_path, root / args.work_dir)
print(json.dumps({k: str(v) for k, v in context.items()}, indent=2))
return 0
if __name__ == "__main__":
raise SystemExit(main())
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