聚类方法,聚类后选择打分最高那个分子,并对 karamadock 的结果求交集

2025-08-18 15:50:12 +08:00
parent b85b02b5c3
commit 7ee5b18b99
12 changed files with 18046 additions and 4 deletions
--- a/utils/chem_cluster/init.py
+++ b/utils/chem_cluster/init.py
@@ -0,0 +1,27 @@
+# utils/chem_cluster/__init__.py
+
+from .tanimoto_cluster_api import (
+    TanimotoClusteringAPI as TanimotoClusterer,
+    SearchConfig,
+    search_best_config,
+    ClusterStats,
+    FPConfig,
+    cluster_butina,
+    cluster_dbscan_threshold,
+    cluster_agglomerative_precomputed,
+    cluster_scipy_linkage_cut,
+    select_representatives,
+)
+
+__all__ = [
+    "TanimotoClusterer",
+    "SearchConfig",
+    "search_best_config",
+    "ClusterStats",
+    "FPConfig",
+    "cluster_butina",
+    "cluster_dbscan_threshold",
+    "cluster_agglomerative_precomputed",
+    "cluster_scipy_linkage_cut",
+    "select_representatives",
+]