Esempi in Python per SmilesToLigandFeaturizer

Esempio n. 1

File: test_ligand.py Progetto: openkinome/kinoml

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

Esempio n. 2

File: test_ligand.py Progetto: openkinome/kinoml

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

Esempio n. 3

File: test_ligand.py Progetto: openkinome/kinoml

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