def test_scoring_branch_mcts_tree_in_stock(shared_datadir, default_config,
mock_stock):
mock_stock(
default_config,
"CC(C)(C)CO",
"CC(C)(C)OC(=O)N(CCCl)CCCl",
"N#CCc1cccc(O)c1F",
"O=[N+]([O-])c1ccccc1F",
"O=C1CCC(=O)N1Br",
"O=C=Nc1csc(C(F)(F)F)n1",
"CCC[Sn](Cl)(CCC)CCC",
"COc1ccc2ncsc2c1",
)
search_tree = SearchTree.from_json(
shared_datadir / "tree_with_branching.json", default_config)
nodes = list(search_tree.graph())
assert pytest.approx(StateScorer(default_config)(nodes[-1]),
abs=1e-3) == 0.950
assert NumberOfReactionsScorer()(nodes[-1]) == 14
assert NumberOfPrecursorsScorer(default_config)(nodes[-1]) == 8
assert NumberOfPrecursorsInStockScorer(default_config)(nodes[-1]) == 8
assert PriceSumScorer(default_config)(nodes[-1]) == 8
cost_score = RouteCostScorer(default_config)(nodes[-1])
assert pytest.approx(cost_score, abs=1e-3) == 77.4797
def test_scorers_one_mcts_node(default_config):
tree = SearchTree(default_config, root_smiles="CCCCOc1ccc(CC(=O)N(C)O)cc1")
node = tree.root
assert pytest.approx(StateScorer(default_config)(node), abs=1e-3) == 0.0497
assert NumberOfReactionsScorer(default_config)(node) == 0
assert NumberOfPrecursorsScorer(default_config)(node) == 1
assert NumberOfPrecursorsInStockScorer(default_config)(node) == 0
assert PriceSumScorer(default_config)(node) == 10
assert RouteCostScorer(default_config)(node) == 10
def test_scoring_branched_route(load_reaction_tree, default_config):
tree = ReactionTree.from_dict(load_reaction_tree("branched_route.json"))
assert pytest.approx(StateScorer(default_config)(tree), abs=1e-6) == 0.00012363
assert NumberOfReactionsScorer(default_config)(tree) == 14
assert NumberOfPrecursorsScorer(default_config)(tree) == 8
assert NumberOfPrecursorsInStockScorer(default_config)(tree) == 0
assert PriceSumScorer(default_config)(tree) == 80
cost_score = RouteCostScorer(default_config)(tree)
assert pytest.approx(cost_score, abs=1e-3) == 410.6577
def test_scoring_branched_route(default_config, setup_branched_reaction_tree):
tree = setup_branched_reaction_tree()
assert pytest.approx(StateScorer(default_config)(tree), abs=1e-4) == 0.9866
assert NumberOfReactionsScorer()(tree) == 4
assert NumberOfPrecursorsScorer(default_config)(tree) == 5
assert NumberOfPrecursorsInStockScorer(default_config)(tree) == 5
assert PriceSumScorer(default_config)(tree) == 5
cost_score = RouteCostScorer(default_config)(tree)
assert pytest.approx(cost_score, abs=1e-4) == 13.6563
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
def test_scoring_branched_route_not_in_stock(default_config,
setup_branched_reaction_tree):
tree = setup_branched_reaction_tree("O")
assert pytest.approx(StateScorer(default_config)(tree), abs=1e-4) == 0.7966
assert NumberOfReactionsScorer()(tree) == 4
assert NumberOfPrecursorsScorer(default_config)(tree) == 5
assert NumberOfPrecursorsInStockScorer(default_config)(tree) == 4
assert PriceSumScorer(default_config)(tree) == 14
cost_score = RouteCostScorer(default_config)(tree)
assert pytest.approx(cost_score, abs=1e-4) == 31.2344
def test_scoring_branched_mcts_tree(shared_datadir, default_config):
search_tree = SearchTree.from_json(
shared_datadir / "tree_with_branching.json", default_config)
nodes = list(search_tree.graph())
assert pytest.approx(StateScorer(default_config)(nodes[-1]),
abs=1e-6) == 0.00012363
assert NumberOfReactionsScorer()(nodes[-1]) == 14
assert NumberOfPrecursorsScorer(default_config)(nodes[-1]) == 8
assert NumberOfPrecursorsInStockScorer(default_config)(nodes[-1]) == 0
assert PriceSumScorer(default_config)(nodes[-1]) == 80
cost_score = RouteCostScorer(default_config)(nodes[-1])
assert pytest.approx(cost_score, abs=1e-3) == 410.6577
def test_scoring_branched_route_in_stock(load_reaction_tree, default_config,
mock_stock):
mock_stock(
default_config,
"CC(C)(C)CO",
"CC(C)(C)OC(=O)N(CCCl)CCCl",
"N#CCc1cccc(O)c1F",
"O=[N+]([O-])c1ccccc1F",
"O=C1CCC(=O)N1Br",
"O=C=Nc1csc(C(F)(F)F)n1",
"CCC[Sn](Cl)(CCC)CCC",
"COc1ccc2ncsc2c1",
)
tree = ReactionTree.from_dict(load_reaction_tree("branched_route.json"))
assert pytest.approx(StateScorer(default_config)(tree), abs=1e-3) == 0.950
assert NumberOfReactionsScorer(default_config)(tree) == 14
assert NumberOfPrecursorsScorer(default_config)(tree) == 8
assert NumberOfPrecursorsInStockScorer(default_config)(tree) == 8
assert PriceSumScorer(default_config)(tree) == 8
cost_score = RouteCostScorer(default_config)(tree)
assert pytest.approx(cost_score, abs=1e-3) == 77.4797