def test_clustering_collection(load_reaction_tree): collection = RouteCollection(reaction_trees=[ ReactionTree.from_dict( load_reaction_tree("routes_for_clustering.json", idx)) for idx in range(3) ]) collection.cluster(n_clusters=1) assert len(collection.clusters) == 2 assert collection.clusters[0].reaction_trees == collection.reaction_trees[ 1:3] assert collection.clusters[1].reaction_trees == [ collection.reaction_trees[0] ]
def test_clustering_collection_timeout(load_reaction_tree): collection = RouteCollection(reaction_trees=[ ReactionTree.from_dict( load_reaction_tree("routes_for_clustering.json", idx)) for idx in range(3) ]) cluster_labels = collection.cluster(n_clusters=1, timeout=0) assert len(cluster_labels) == 0 assert collection.clusters is None