a47422a8e1e3bc8971e982d4879a18e8d9887c16,deepchem/feat/tests/test_coulomb_matrices.py,TestCoulombMatrix,test_upper_tri_coulomb_matrix,#TestCoulombMatrix#,45

Before Change

    
        Test upper triangular CoulombMatrix.
        
    f = CoulombMatrix(self.mol.GetNumAtoms(), upper_tri=True)
    rval = f([self.mol])
    size = np.triu_indices(self.mol.GetNumAtoms())[0].size
    assert rval.shape == (1, self.mol.GetNumConformers(), size)

  def test_upper_tri_coulomb_matrix_padding(self):

After Change

    rval = f([self.mol_with_multi_conf])
    assert rval.shape == (1, self.num_confs, max_atoms, max_atoms)

  def test_upper_tri_coulomb_matrix(self):
    
        Test upper triangular CoulombMatrix.
        
    f = CoulombMatrix(self.num_atoms, 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)

  def test_upper_tri_coulomb_matrix_padding(self):
    

Instances