def __post_init__(self) -> None:
self._properties: StrDict = {}
self.stock = Stock()
self.expansion_policy = ExpansionPolicy(self)
self.filter_policy = FilterPolicy(self)
self.scorers = ScorerCollection(self)
self.molecule_cost = MoleculeCost()
self._logger = logger()
def test_mol_cost_cache(mocker):
mol = Molecule(smiles="CCCC")
mocker.patch("aizynthfinder.context.cost.ZeroMoleculeCost.__call__")
cost = MoleculeCost()
cost[cost.selection].__call__.return_value = 5.0
assert cost(mol) == 5.0
assert cost(mol) == 5.0
cost[cost.selection].__call__.assert_called_once()
def __post_init__(self) -> None:
self._properties: StrDict = {}
filename = os.path.join(data_path(), "config.yml")
with open(filename, "r") as fileobj:
_config = yaml.load(fileobj.read(), Loader=yaml.SafeLoader)
self._update_from_config(_config)
self.stock = Stock()
self.expansion_policy = ExpansionPolicy(self)
self.filter_policy = FilterPolicy(self)
self.scorers = ScorerCollection(self)
self.molecule_cost = MoleculeCost()
self._logger = logger()
def test_load_cost_from_config():
cost = MoleculeCost()
cost.load_from_config(zero={})
assert len(cost) == 1
def test_load_cost():
cost = MoleculeCost()
cost.load(ZeroMoleculeCost())
assert len(cost) == 1
def test_create_mol_cost():
mol = Molecule(smiles="CCCC")
assert MoleculeCost()(mol) == 0.0