def test_coulomb_matrix_eig_padding(self): """ Test padding of CoulombMatixEig """ self.max_atoms = 29 f = cm.CoulombMatrixEig(self.max_atoms) rval = f([self.mol]) assert rval.shape == (1, self.mol.GetNumConformers(), self.max_atoms)
def test_coulomb_matrix_eig(self): """ Test CoulombMatrixEig. """ f = cm.CoulombMatrixEig(self.mol.GetNumAtoms()) rval = f([self.mol]) assert rval.shape == (1, self.mol.GetNumConformers(), self.mol.GetNumAtoms())