from __future__ import annotations import importlib import platform import shutil import subprocess import sys from dataclasses import dataclass from typing import Dict, List REQUIRED_IMPORTS = [ "numpy", "pandas", "scipy", "sklearn", "xgboost", "yaml", "pydantic", "rich", "typer", "pyarrow", "joblib", "Bio", "rdkit", "networkx", "matplotlib", "tqdm", "requests", ] @dataclass class CapabilityReport: python_ok: bool imports_ok: Dict[str, bool] rdock_execs: Dict[str, bool] gcc_available: bool popt_available: bool @property def all_required_ok(self) -> bool: return self.python_ok and all(self.imports_ok.values()) def _check_python() -> bool: return sys.version_info.major == 3 and sys.version_info.minor >= 11 def _check_imports() -> Dict[str, bool]: out: Dict[str, bool] = {} for module in REQUIRED_IMPORTS: try: importlib.import_module(module) out[module] = True except Exception: out[module] = False return out def _check_rdock() -> Dict[str, bool]: binaries = ["rbdock", "rbcavity", "sdtether"] return {binary: shutil.which(binary) is not None for binary in binaries} def _check_gcc() -> bool: return shutil.which("gcc") is not None or any(shutil.which(f"gcc-{v}") for v in ("14", "13", "12")) def _check_popt() -> bool: if shutil.which("popt-config"): return True if shutil.which("brew"): proc = subprocess.run( ["brew", "list", "--versions", "popt"], check=False, capture_output=True, text=True, ) return proc.returncode == 0 and bool(proc.stdout.strip()) return False def run_doctor() -> CapabilityReport: return CapabilityReport( python_ok=_check_python(), imports_ok=_check_imports(), rdock_execs=_check_rdock(), gcc_available=_check_gcc(), popt_available=_check_popt(), ) def _fmt_missing(mods: Dict[str, bool]) -> List[str]: return [name for name, ok in mods.items() if not ok] def main() -> int: report = run_doctor() print("=== Capability Report ===") print(f"Platform: {platform.platform()}") print(f"Python: {sys.version.split()[0]} (>=3.11 required) -> {'OK' if report.python_ok else 'FAIL'}") missing = _fmt_missing(report.imports_ok) print(f"Imports: {'OK' if not missing else 'MISSING'}") if missing: print(" Missing modules:", ", ".join(missing)) print("rDock executables:") for name, ok in report.rdock_execs.items(): print(f" - {name}: {'FOUND' if ok else 'NOT FOUND'}") print(f"GCC available: {'YES' if report.gcc_available else 'NO'}") print(f"popt available: {'YES' if report.popt_available else 'NO'}") overall = report.all_required_ok print(f"Overall required Python stack: {'READY' if overall else 'NOT READY'}") return 0 if overall else 1 if __name__ == "__main__": raise SystemExit(main())