def test_maccs_3(data):
fps = MACCS(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_maccs4(data):
fps = MACCS(n_jobs=1, input_type='any')
with pytest.raises(ValueError):
fps.transform(data['err_smis'])
fps = MACCS(n_jobs=1, input_type='any', on_errors='nan')
ret = fps.transform(data['err_smis'])
assert pd.DataFrame(data=ret).shape == (4, 167)
assert np.isnan(ret[1][10])
assert np.isnan(ret[2][20])
def test_maccs_2(data):
fps = MACCS(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_maccs_1(data):
fps = MACCS(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_maccs4(data):
fps = MACCS(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_maccs_3(data):
fps = MACCS(n_jobs=1, input_type='any')
fps.transform(data['mols'] + data['smis'])
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 test_maccs_1(data):
fps = MACCS(n_jobs=1)
fps.transform(data['mols'])
with pytest.raises(TypeError):
fps.transform(data['smis'])