def test_fromAugmentedInChI(self):
aug_inchi = 'InChI=1S/CH4/h1H4'
mol = parser.fromAugmentedInChI(Molecule(), aug_inchi)
self.assertTrue(not mol.InChI == '')
aug_inchi = 'InChI=1/CH4/h1H4'
mol = parser.fromAugmentedInChI(Molecule(), aug_inchi)
self.assertTrue(not mol.InChI == '')
def test_OptionalMultLayer(self):
"""Test that multiplicity layer be optional in cases where the layer is not needed."""
aug_inchi = 'InChI=1S/CH3/h1H3'
mol = parser.fromAugmentedInChI(Molecule(), aug_inchi)
self.assertTrue(mol.multiplicity == 2)
aug_inchi = 'InChI=1S/CH3/h1H3/mult2'
mol = parser.fromAugmentedInChI(Molecule(), aug_inchi)
self.assertTrue(mol.multiplicity == 2)
aug_inchi = 'InChI=1S/CH3/h1H3/mult2/u0'
mol = parser.fromAugmentedInChI(Molecule(), aug_inchi)
self.assertTrue(mol.multiplicity == 2)
aug_inchi = 'InChI=1S/CH2/h1H2/mult3'
mol = parser.fromAugmentedInChI(Molecule(), aug_inchi)
self.assertTrue(mol.multiplicity == 3)
aug_inchi = 'InChI=1S/CH2/h1H2/mult1'
mol = parser.fromAugmentedInChI(Molecule(), aug_inchi)
self.assertTrue(mol.multiplicity == 1)
aug_inchi = 'InChI=1S/CH2/h1H2/mult3/u0'
mol = parser.fromAugmentedInChI(Molecule(), aug_inchi)
self.assertTrue(mol.multiplicity == 3)
aug_inchi = 'InChI=1S/CH2/h1H2/mult1/u0'
mol = parser.fromAugmentedInChI(Molecule(), aug_inchi)
self.assertTrue(mol.multiplicity == 1)
def compare(self, inchi, mult, u_indices = None):
u_layer = ','.join([str(i) for i in u_indices]) if u_indices else None
if u_layer:
aug_inchi = 'InChI=1/' + inchi + '/mult' + str(mult) + '/u' + u_layer
else:
aug_inchi = 'InChI=1/' + inchi + '/mult' + str(mult)
mol = Molecule()
mol = fromAugmentedInChI(mol, aug_inchi)
self.assertEqual(mol.getNumberOfRadicalElectrons(), mult - 1)
return mol
