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 to_dict(self) -> StrDict:
"""
Returns the graph as a dictionary in a pre-defined format.
:return: the combined reaction trees
"""
rtree = ReactionTree()
rtree.root = self.root
rtree.graph = self.graph
return rtree.to_dict()
def test_scorers_tree_one_node_route(default_config):
tree = ReactionTree()
tree.root = UniqueMolecule(smiles="CCCCOc1ccc(CC(=O)N(C)O)cc1")
tree.graph.add_node(tree.root)
assert pytest.approx(StateScorer(default_config)(tree), abs=1e-3) == 0.0497
assert NumberOfReactionsScorer(default_config)(tree) == 0
assert NumberOfPrecursorsScorer(default_config)(tree) == 1
assert NumberOfPrecursorsInStockScorer(default_config)(tree) == 0
assert PriceSumScorer(default_config)(tree) == 10
assert RouteCostScorer(default_config)(tree) == 10