def test_extended_connectivities(self): mol = helium.Molecule() SMILES.read('CCC', mol) ec = helium.extended_connectivities(mol, helium.DefaultAtomInvariant()) self.assertTrue(isinstance(ec, list)) self.assertEqual(3, len(ec)) ec = helium.extended_connectivities(mol, TestAtomInvariant()) self.assertTrue(isinstance(ec, list)) self.assertEqual(3, len(ec))
def test_canonical(self): mol = helium.Molecule() SMILES.read('CCC', mol) atomInvariant1 = helium.DefaultAtomInvariant() atomInvariant2 = TestAtomInvariant() bondInvariant1 = helium.DefaultBondInvariant() bondInvariant2 = TestBondInvariant() ec = helium.extended_connectivities(mol, atomInvariant1) can = helium.canonicalize_component(mol, ec, atomInvariant1, bondInvariant1) self.assertTrue(isinstance(can, tuple)) self.assertTrue(isinstance(can[0], list)) self.assertTrue(isinstance(can[1], list)) self.assertEqual(3, len(can[0])) can = helium.canonicalize_component(mol, ec, atomInvariant2, bondInvariant1) self.assertTrue(isinstance(can, tuple)) self.assertTrue(isinstance(can[0], list)) self.assertTrue(isinstance(can[1], list)) self.assertEqual(3, len(can[0])) can = helium.canonicalize_component(mol, ec, atomInvariant1, bondInvariant2) self.assertTrue(isinstance(can, tuple)) self.assertTrue(isinstance(can[0], list)) self.assertTrue(isinstance(can[1], list)) self.assertEqual(3, len(can[0])) can = helium.canonicalize_component(mol, ec, atomInvariant2, bondInvariant2) self.assertTrue(isinstance(can, tuple)) self.assertTrue(isinstance(can[0], list)) self.assertTrue(isinstance(can[1], list)) self.assertEqual(3, len(can[0]))
def test_default_atom_invariant(self): mol = helium.Molecule() SMILES.read('CNO', mol) invariant = helium.DefaultAtomInvariant() self.assertEqual(2110012006, invariant(mol, mol.atom(0))) invariant = helium.DefaultAtomInvariant(helium.DefaultAtomInvariant.Invariants.Element) self.assertEqual(6, invariant(mol, mol.atom(0))) invariant = helium.DefaultAtomInvariant(helium.DefaultAtomInvariant.Invariants.Mass) self.assertEqual(12000, invariant(mol, mol.atom(0))) ec = helium.extended_connectivities(mol, invariant) self.assertTrue(isinstance(ec, list)) self.assertEqual(3, len(ec))
def test_default_atom_invariant(self): mol = helium.Molecule() SMILES.read('CNO', mol) invariant = helium.DefaultAtomInvariant() self.assertEqual(2110012006, invariant(mol, mol.atom(0))) invariant = helium.DefaultAtomInvariant( helium.DefaultAtomInvariant.Invariants.Element) self.assertEqual(6, invariant(mol, mol.atom(0))) invariant = helium.DefaultAtomInvariant( helium.DefaultAtomInvariant.Invariants.Mass) self.assertEqual(12000, invariant(mol, mol.atom(0))) ec = helium.extended_connectivities(mol, invariant) self.assertTrue(isinstance(ec, list)) self.assertEqual(3, len(ec))