Loading deepchem/feat/tests/test_mordred_descriptors.py +2 −3 Original line number Diff line number Diff line Loading @@ -44,6 +44,5 @@ class TestMordredDescriptors(unittest.TestCase): AllChem.EmbedMolecule(mol_with_conf, AllChem.ETKDG()) descriptors = featurizer([mol_with_conf]) assert descriptors.shape == (1, 1826) assert np.allclose( descriptors[0][780:784], np.array([156.22387956, -247.38470635, -34.95129054, -11.78022411])) # not zero values assert not np.allclose(descriptors[0][780:784], np.array([0.0, 0.0, 0.0, 0.0])) Loading
deepchem/feat/tests/test_mordred_descriptors.py +2 −3 Original line number Diff line number Diff line Loading @@ -44,6 +44,5 @@ class TestMordredDescriptors(unittest.TestCase): AllChem.EmbedMolecule(mol_with_conf, AllChem.ETKDG()) descriptors = featurizer([mol_with_conf]) assert descriptors.shape == (1, 1826) assert np.allclose( descriptors[0][780:784], np.array([156.22387956, -247.38470635, -34.95129054, -11.78022411])) # not zero values assert not np.allclose(descriptors[0][780:784], np.array([0.0, 0.0, 0.0, 0.0]))
