def test_load_scorer_to_collection_full_package(default_config):
collection = ScorerCollection(default_config)
del collection["state score"]
collection.load_from_config(**{"aizynthfinder.context.scoring.StateScorer": {}})
assert "state score" in collection.names()
def test_load_scorer_to_collection_only_class(default_config):
collection = ScorerCollection(default_config)
del collection["state score"]
collection.load_from_config(**{"StateScorer": {}})
assert "state score" in collection.names()
def test_add_scorer_to_collection(default_config):
collection = ScorerCollection(default_config)
del collection["state score"]
collection.load(StateScorer(default_config))
assert "state score" in collection.names()
def test_create_scorer_collection(default_config):
collection = ScorerCollection(default_config)
assert len(collection) == 5
assert "state score" in collection.names()
assert "number of reactions" in collection.names()
assert isinstance(collection["state score"], StateScorer)
with pytest.raises(KeyError):
collection["dummy"]
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 __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._logger = logger()
def test_load_scorer_to_collection_failures(default_config):
collection = ScorerCollection(default_config)
with pytest.raises(ScorerException, match=".*load module.*"):
collection.load_from_config(**{"mypackage.scoring.StateScorer": {}})
with pytest.raises(ScorerException, match=".*class.*"):
collection.load_from_config(**{"aizynthfinder.context.scoring.NoScorer": {}})
def test_add_scorer_to_collection_no_scorer(default_config):
collection = ScorerCollection(default_config)
with pytest.raises(ScorerException):
collection.load(Molecule(smiles="CCC"))
def test_delete_scorer_to_collection(default_config):
collection = ScorerCollection(default_config)
del collection["state score"]
assert "state score" not in collection.names()
