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
