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())