| from __future__ import annotations |
|
|
| from abc import ABC, abstractmethod |
| from dataclasses import dataclass, field |
| from pathlib import Path |
| from typing import Any, Dict, Sequence |
|
|
|
|
| @dataclass |
| class BackendCapability: |
| backend_name: str |
| available: bool |
| details: Dict[str, Any] |
|
|
|
|
| @dataclass |
| class DockingResult: |
| ligand_id: str |
| docking_score: float |
| pose_path: Path | None |
| backend_name: str |
| backend_mode: str |
| score_source: str |
| raw_output_file: str |
| parsed_from: str |
| fallback_used: bool |
| success: bool |
| message: str = "" |
| command: str = "" |
| extra: Dict[str, Any] = field(default_factory=dict) |
|
|
|
|
| class DockingError(RuntimeError): |
| """Generic docking backend error.""" |
|
|
|
|
| class BackendUnavailableError(DockingError): |
| """Raised when requested backend capability is not available.""" |
|
|
|
|
| class DockingBackend(ABC): |
| """Common backend interface for all docking engines.""" |
|
|
| @abstractmethod |
| def check_capability(self) -> BackendCapability: |
| pass |
|
|
| @abstractmethod |
| def prepare_target(self, target_path: str | Path, work_dir: str | Path) -> Dict[str, Any]: |
| pass |
|
|
| @abstractmethod |
| def prepare_ligand(self, ligand_id: str, smiles: str, work_dir: str | Path) -> Path: |
| pass |
|
|
| @abstractmethod |
| def build_site_or_constraints( |
| self, |
| target_context: Dict[str, Any], |
| reference_ligand: Path, |
| work_dir: str | Path, |
| ) -> Path: |
| pass |
|
|
| @abstractmethod |
| def dock( |
| self, |
| target_context: Dict[str, Any], |
| ligand_files: Sequence[Path], |
| work_dir: str | Path, |
| allow_mock: bool = False, |
| require_real_backend: bool = False, |
| ) -> list[DockingResult]: |
| pass |
|
|
| @abstractmethod |
| def parse_results(self, results: Sequence[DockingResult]) -> list[dict[str, Any]]: |
| pass |
|
|
| @abstractmethod |
| def extract_interface_features(self, parsed_results: Sequence[dict[str, Any]]) -> list[dict[str, float]]: |
| pass |
|
|
