| 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()) |
|
|
