def test_maccs_2(data): fps = MACCS(n_jobs=1, input_type='smiles') with pytest.raises(TypeError): fps.transform(data['mols']) fps.transform(data['smis'])
def __init__(self, n_jobs=-1): super().__init__() self.n_jobs = n_jobs self.rdkit_fp = ECFP(n_jobs, on_errors='nan', input_type='smiles') self.rdkit_fp = MACCS(n_jobs, on_errors='nan', input_type='smiles')
def test_maccs_1(data): fps = MACCS(n_jobs=1) fps.transform(data['mols']) with pytest.raises(TypeError): fps.transform(data['smis'])
def test_maccs_3(data): fps = MACCS(n_jobs=1, input_type='any') fps.transform(data['mols'] + data['smis'])