a47422a8e1e3bc8971e982d4879a18e8d9887c16,deepchem/feat/tests/test_coulomb_matrices.py,TestCoulombMatrix,test_coulomb_matrix_hydrogens,#TestCoulombMatrix#,76

Before Change

        Test no hydrogen removal.
        
    f = CoulombMatrix(
        max_atoms=self.mol.GetNumAtoms(),
        remove_hydrogens=False,
        upper_tri=True)
    rval = f([self.mol])
    size = np.triu_indices(self.mol.GetNumAtoms())[0].size
    assert rval.shape == (1, self.mol.GetNumConformers(), size)

After Change

        
    f = CoulombMatrix(
        max_atoms=self.num_atoms, remove_hydrogens=False, upper_tri=True)
    size = np.triu_indices(self.num_atoms)[0].size
    rval = f([self.mol_with_no_conf])
    assert rval.shape == (1, size)
    rval = f([self.mol_with_one_conf])
    assert rval.shape == (1, size)
    rval = f([self.mol_with_multi_conf])
    assert rval.shape == (1, self.num_confs, size)


class TestCoulombMatrixEig(unittest.TestCase):

Instances