from __future__ import annotations import random from typing import Dict, Iterable, List def cluster_naive_order( ligand_ids: Iterable[str], cluster_map: Dict[str, int], seed: int, ) -> List[str]: """ Static cluster baseline ordering: 1) one representative per cluster (cluster round-robin), 2) then remaining members cluster-by-cluster. """ ids = [str(x) for x in ligand_ids] by_cluster: Dict[int, List[str]] = {} for lid in ids: by_cluster.setdefault(int(cluster_map.get(lid, -1)), []).append(lid) rng = random.Random(int(seed)) cluster_ids = sorted(by_cluster.keys()) rng.shuffle(cluster_ids) for cid in cluster_ids: rng.shuffle(by_cluster[cid]) order: List[str] = [] for cid in cluster_ids: if by_cluster[cid]: order.append(by_cluster[cid][0]) for cid in cluster_ids: members = by_cluster[cid][1:] order.extend(members) seen = set() out: List[str] = [] for lid in order: if lid in seen: continue seen.add(lid) out.append(lid) return out