a47422a8e1e3bc8971e982d4879a18e8d9887c16,deepchem/feat/tests/test_coulomb_matrices.py,TestCoulombMatrix,test_coulomb_matrix,#TestCoulombMatrix#,27

Before Change

    
        Test CoulombMatrix.
        
    f = CoulombMatrix(self.mol.GetNumAtoms())
    rval = f([self.mol])
    assert rval.shape == (1, self.mol.GetNumConformers(),
                          self.mol.GetNumAtoms(), self.mol.GetNumAtoms())

After Change

    rval = f([self.mol_with_no_conf])
    assert rval.shape == (1, self.num_atoms, self.num_atoms)
    rval = f([self.mol_with_one_conf])
    assert rval.shape == (1, self.num_atoms, self.num_atoms)
    rval = f([self.mol_with_multi_conf])
    assert rval.shape == (1, self.num_confs, self.num_atoms, self.num_atoms)

  def test_coulomb_matrix_padding(self):

Instances