def test_SmilesToLigandFeaturizer_rdkit():
ligand = SmilesLigand.from_smiles("CCCCC")
system = System([ligand])
featurizer = SmilesToLigandFeaturizer(ligand_type="openforcefield")
featurizer.featurize([system])
molecule = system.featurizations[featurizer.name]
assert type(molecule) == OpenForceFieldLigand
def test_SmilesToLigandFeaturizer_rdkit():
ligand = SmilesLigand.from_smiles("CCCCC")
system = System([ligand])
featurizer = SmilesToLigandFeaturizer(ligand_type="rdkit")
featurizer.featurize([system])
molecule = system.featurizations[featurizer.name]
assert type(molecule) == RDKitLigand
def test_BaseFeaturizer():
ligand = SmilesLigand.from_smiles("CCCC")
systems = System(components=[ligand]), System(components=[ligand]), System(components=[ligand])
featurizer = BaseFeaturizer()
with pytest.raises(NotImplementedError):
featurizer(systems)
with pytest.raises(NotImplementedError):
featurizer.featurize(systems)
def test_Pipeline():
ligand = SmilesLigand.from_smiles("CCCC")
systems = [
System(components=[ligand]),
System(components=[ligand]),
System(components=[ligand]),
]
featurizers = (NullFeaturizer(), NullFeaturizer())
pipeline = Pipeline(featurizers)
pipeline.featurize(systems)
assert [s.featurizations["last"] for s in systems] == systems
def test_NullFeaturizer():
system = LigandSystem([SmilesLigand.from_smiles("CCC")])
NullFeaturizer().featurize([system])
assert system == system.featurizations["last"]
def test_HashFeaturizer():
system = LigandSystem([SmilesLigand.from_smiles("CCC")])
HashFeaturizer(getter=lambda s: s.ligand.to_smiles(), normalize=True).featurize([system])
assert system.featurizations["last"] == pytest.approx(0.54818723)