from __future__ import annotations from typing import Iterable import numpy as np def _tanimoto(fp_a: np.ndarray, fp_b: np.ndarray) -> float: inter = float(np.sum((fp_a > 0) & (fp_b > 0))) union = float(np.sum((fp_a > 0) | (fp_b > 0))) if union == 0: return 0.0 return inter / union def selection_diversity(fingerprints: Iterable[np.ndarray]) -> float: fps = list(fingerprints) if len(fps) < 2: return 0.0 distances = [] for i in range(len(fps)): for j in range(i + 1, len(fps)): distances.append(1.0 - _tanimoto(fps[i], fps[j])) return float(np.mean(distances)) if distances else 0.0