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))
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]))
