| import glob | |
| import os | |
| from pathlib import Path | |
| import re | |
| REPDIR = Path(__file__).resolve().parents[2] / "data" / "p53" / "pocket_reps" | |
| Y220C_WALL = {219, 220, 221, 222, 223} | |
| def site_drug(mi): | |
| out = REPDIR / f"micro{mi:03d}_out" | |
| info = out / f"micro{mi:03d}_info.txt" | |
| drug = {} | |
| if info.exists(): | |
| cur = None | |
| for l in open(info): | |
| m = re.match(r"\s*Pocket (\d+)", l) | |
| if m: | |
| cur = int(m.group(1)) | |
| if cur and "Druggability Score" in l: | |
| drug[cur] = float(l.split(":")[1]) | |
| best = 0.0 | |
| for pf in glob.glob(str(out / "pockets" / "pocket*_atm.pdb")): | |
| pid = int(re.findall(r"\d+", os.path.basename(pf))[0]) | |
| res = set() | |
| for l in open(pf): | |
| if l[:6] in ("ATOM ", "HETATM"): | |
| try: | |
| res.add(int(l[22:26])) | |
| except ValueError: | |
| pass | |
| if res & Y220C_WALL: | |
| best = max(best, drug.get(pid, 0.0)) | |
| return best | |