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_SmilesToLigandFeaturizer_fails():
ligand = RDKitLigand.from_smiles("CCCCC")
system = System([ligand])
featurizer = SmilesToLigandFeaturizer(ligand_type="openforcefield")
with pytest.raises(ValueError):
featurizer.featurize([system])
molecule = system.featurizations[featurizer.name]
assert type(molecule) == OpenForceFieldLigand