def test_batch_construction(self):
mol_batch = NPMol.create_from_batch(batch_atoms=atoms,
batch_distances=distances)
for i in range(len(distances)):
npt.assert_allclose(mol_batch[i].distances, distances[i])
npt.assert_allclose(mol_batch[i].distance_matrix,
distance_matrix[i])
npt.assert_equal(mol_batch[i].atoms, atom_types[i])
self.assertTrue(isinstance(mol_batch[i].smiles, str))
def test_empty(self):
atoms_empty = np.zeros([batch_size, num_atoms, num_atom_types])
atoms_empty[:, :, -1] = 1
mol_batch = NPMol.create_from_batch(batch_atoms=atoms_empty,
batch_distances=distances)
for mol in mol_batch:
npt.assert_equal(mol.distance_matrix, np.zeros([0, 0]))
npt.assert_equal(mol.coordinates, np.zeros([0, 3]))
npt.assert_equal(mol.smiles, '')
npt.assert_equal(mol.atoms, [])