def test_from_old_adjacency_list1(self): """ Test we can read an old style adjacency list with implicit hydrogens 1 """ adjlist = """ 1 O 0 """ # should be Water molecule = Molecule().from_adjacency_list(adjlist) self.assertEqual(molecule.get_formula(), 'H2O')
def test_from_intermediate_adjacency_list1(self): """ Test we can read an intermediate style adjacency list with implicit hydrogens 1 """ adjlist = """ 1 O 0 2 """ # should be Water molecule = Molecule().from_adjacency_list(adjlist, saturate_h=True) self.assertEqual(molecule.get_formula(), 'H2O')