def test_rescore_collection_for_trees(default_config, setup_linear_reaction_tree):
rt = setup_linear_reaction_tree()
routes = RouteCollection(reaction_trees=[rt])
routes.compute_scores(StateScorer(default_config))
routes.rescore(NumberOfReactionsScorer())
assert routes.scores[0] == 2
assert np.round(routes.all_scores[0]["state score"], 3) == 0.994
assert routes.all_scores[0]["number of reactions"] == 2
def test_rescore_collection_for_trees(default_config, mock_stock,
load_reaction_tree):
mock_stock(default_config, "N#Cc1cccc(N)c1F", "O=C(Cl)c1ccc(F)cc1",
"CN1CCC(Cl)CC1", "O")
rt = ReactionTree.from_dict(load_reaction_tree("sample_reaction.json"))
routes = RouteCollection(reaction_trees=[rt])
routes.compute_scores(StateScorer(default_config))
routes.rescore(NumberOfReactionsScorer())
assert routes.scores[0] == 2
assert np.round(routes.all_scores[0]["state score"], 3) == 0.994
assert routes.all_scores[0]["number of reactions"] == 2
