Loading deepchem/feat/molecule_featurizers/coulomb_matrices.py +1 −0 Original line number Diff line number Diff line Loading @@ -216,6 +216,7 @@ class CoulombMatrixEig(CoulombMatrix): Examples -------- >>> import deepchem as dc >>> featurizers = dc.feat.CoulombMatrixEig(max_atoms=23) >>> input_file = 'deepchem/feat/tests/data/water.sdf' # really backed by water.sdf.csv >>> tasks = ["atomization_energy"] Loading deepchem/feat/tests/test_mordred_descriptors.py +2 −1 Original line number Diff line number Diff line Loading @@ -45,4 +45,5 @@ class TestMordredDescriptors(unittest.TestCase): descriptors = featurizer([mol_with_conf]) assert descriptors.shape == (1, 1826) # not zero values assert not np.allclose(descriptors[0][780:784], np.array([0.0, 0.0, 0.0, 0.0])) assert not np.allclose(descriptors[0][780:784], np.array([0.0, 0.0, 0.0, 0.0])) Loading
deepchem/feat/molecule_featurizers/coulomb_matrices.py +1 −0 Original line number Diff line number Diff line Loading @@ -216,6 +216,7 @@ class CoulombMatrixEig(CoulombMatrix): Examples -------- >>> import deepchem as dc >>> featurizers = dc.feat.CoulombMatrixEig(max_atoms=23) >>> input_file = 'deepchem/feat/tests/data/water.sdf' # really backed by water.sdf.csv >>> tasks = ["atomization_energy"] Loading
deepchem/feat/tests/test_mordred_descriptors.py +2 −1 Original line number Diff line number Diff line Loading @@ -45,4 +45,5 @@ class TestMordredDescriptors(unittest.TestCase): descriptors = featurizer([mol_with_conf]) assert descriptors.shape == (1, 1826) # not zero values assert not np.allclose(descriptors[0][780:784], np.array([0.0, 0.0, 0.0, 0.0])) assert not np.allclose(descriptors[0][780:784], np.array([0.0, 0.0, 0.0, 0.0]))
