def test_template_occurence_scorer_tree_one_node():
rt = ReactionTree()
rt.root = Molecule(smiles="CCCCOc1ccc(CC(=O)N(C)O)cc1")
rt.graph.add_node(rt.root)
scorer = AverageTemplateOccurenceScorer()
assert scorer(rt) == 0.0
def test_template_occurence_scorer_no_metadata(shared_datadir, default_config):
search_tree = SearchTree.from_json(
shared_datadir / "tree_without_repetition.json", default_config)
nodes = list(search_tree.graph())
scorer = AverageTemplateOccurenceScorer()
assert scorer(nodes[1]) == 0
def test_template_occurence_scorer(shared_datadir, default_config):
search_tree = SearchTree.from_json(
shared_datadir / "tree_without_repetition.json", default_config)
nodes = list(search_tree.graph())
nodes[0][nodes[1]]["action"].metadata["library_occurence"] = 5
scorer = AverageTemplateOccurenceScorer()
assert scorer(nodes[0]) == 0
assert scorer(nodes[1]) == 5
def test_template_occurence_scorer_tree(load_reaction_tree):
tree = ReactionTree.from_dict(load_reaction_tree("sample_reaction.json"))
scorer = AverageTemplateOccurenceScorer()
assert scorer(tree) == 0