from __future__ import annotations from typing import Dict, List, Tuple import numpy as np from .faiss_index import index_search def search_index(index, query_embeddings: np.ndarray, k: int) -> Tuple[np.ndarray, np.ndarray]: scores, indices = index_search(index, query_embeddings, k) return scores, indices def recall_at_k( retrieved_indices: np.ndarray, ground_truth_indices: List[int], k: int, ) -> float: if len(ground_truth_indices) == 0: return 0.0 hits = 0 total = 0 for row, gt in zip(retrieved_indices, ground_truth_indices): if gt < 0: continue total += 1 if gt in row[:k]: hits += 1 if total == 0: return 0.0 return hits / float(total) def build_smiles_to_index(smiles: List[str]) -> Dict[str, int]: lookup: Dict[str, int] = {} for i, smi in enumerate(smiles): if smi not in lookup: lookup[smi] = i return lookup