b558d6e423f8ba97141f0c865c54e11b6a40b65e,deepchem/feat/tests/test_molgan_featurizer.py,TestMolganFeaturizer,test_featurizer_smiles,#TestMolganFeaturizer#,8

Before Change

    valid_mols = list(filter(lambda x: isinstance(x, Chem.rdchem.Mol), mols))
    invalid_mols = list(
        filter(lambda x: not isinstance(x, Chem.rdchem.Mol), mols))
    assert len(valid_mols) == len(valid_mols)
    assert len(invalid_mols) == len(invalid_graph)

    def test_featurizer_rdkit(self):

After Change

    except ModuleNotFoundError:
      raise ImportError("This method requires RDKit to be installed.")

    smiles = [
        "Cc1ccccc1CO", "CC1CCC(C)C(N)C1", "CCC(N)=O", "Fc1cccc(F)c1", "CC(C)F",
        "C1COC2NCCC2C1", "C1=NCc2ccccc21"
    ]

    invalid_smiles = ["axa", "xyz", "inv"]

    featurizer = MolGanFeaturizer()
    valid_data = featurizer.featurize(smiles)
    invalid_data = featurizer.featurize(invalid_smiles)

    // test featurization
    valid_graphs = list(
        filter(lambda x: isinstance(x, GraphMatrix), valid_data))
    invalid_graphs = list(
        filter(lambda x: not isinstance(x, GraphMatrix), invalid_data))
    assert len(valid_graphs) == len(smiles)
    assert len(invalid_graphs) == len(invalid_smiles)

    // test defeaturization
    valid_mols = featurizer.defeaturize(valid_graphs)
    invalid_mols = featurizer.defeaturize(invalid_graphs)
    valid_mols = list(
        filter(lambda x: isinstance(x, Chem.rdchem.Mol), valid_mols))
    invalid_mols = list(
        filter(lambda x: not isinstance(x, Chem.rdchem.Mol), invalid_mols))
    assert len(valid_graphs) == len(valid_mols)
    assert len(invalid_graphs) == len(invalid_mols)

    mols = list(map(Chem.MolFromSmiles, smiles))
    redone_smiles = list(map(Chem.MolToSmiles, mols))
    // sanity check; see if something weird does not happen with rdkit
    assert redone_smiles == smiles

    // check if original smiles match defeaturized smiles
    defe_smiles = list(map(Chem.MolToSmiles, valid_mols))
    assert defe_smiles == smiles

  def test_featurizer_rdkit(self):

Instances