def test_ecfp_3(data): fps = ECFP(n_jobs=1, input_type='any') try: fps.transform(data['mols'] + data['smis']) except BaseException as e: print(e) assert False, 'should not got error' else: assert True
def test_ecfp_4(data): fps = ECFP(n_jobs=1, input_type='any') with pytest.raises(ValueError): fps.transform(data['err_smis']) fps = ECFP(n_jobs=1, input_type='any', on_errors='nan') ret = fps.transform(data['err_smis']) assert pd.DataFrame(data=ret).shape == (4, 2048) assert np.isnan(ret[1][10]) assert np.isnan(ret[2][20])
def test_ecfp_2(data): fps = ECFP(n_jobs=1, input_type='smiles') try: fps.transform(data['mols']) except TypeError: assert True else: assert False, 'should not got error' try: fps.transform(data['smis']) except: assert False, 'should not got error' else: assert True
def test_ecfp_1(data): fps = ECFP(n_jobs=1) try: fps.transform(data['mols']) except: assert False, 'should not got error' else: assert True try: fps.transform(data['smis']) except TypeError: assert True else: assert False, 'should not got error'
def test_ecfp_4(data): fps = ECFP(n_jobs=1, input_type='any') try: fps.transform(data['err_smis']) except ValueError: assert True else: assert False, 'should not got error' fps = ECFP(n_jobs=1, input_type='any', on_errors='nan') try: ret = fps.transform(data['err_smis']) assert pd.DataFrame(data=ret).shape == (4, 2048) assert np.isnan(ret[1][10]) assert np.isnan(ret[2][20]) except: assert False else: assert True
def test_ecfp_3(data): fps = ECFP(n_jobs=1, input_type='any') fps.transform(data['mols'] + data['smis'])
def test_ecfp_2(data): fps = ECFP(n_jobs=1, input_type='smiles') with pytest.raises(TypeError): fps.transform(data['mols']) fps.transform(data['smis'])
def test_ecfp_1(data): fps = ECFP(n_jobs=1) fps.transform(data['mols']) with pytest.raises(TypeError): fps.transform(data['smis'])