def testCarbeneIdentifiers(self):
"""
Test that singlet carbene molecules, bearing an electron pair rather than unpaired electrons
are correctly converted into rdkit molecules and identifiers.
"""
ch2_t = '''
multiplicity 3
1 C u2 p0 c0 {2,S} {3,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
'''
mol = Molecule().fromAdjacencyList(ch2_t)
self.assertEqual( mol.toAugmentedInChI(), 'InChI=1S/CH2/h1H2/mult3')
self.assertEqual( mol.toSMILES(), '[CH2]')
ch2_s = '''
multiplicity 1
1 C u0 p1 c0 {2,S} {3,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
'''
mol = Molecule().fromAdjacencyList(ch2_s)
self.assertEqual( mol.toAugmentedInChI(), 'InChI=1S/CH2/h1H2/mult1')
self.assertEqual( mol.toSMILES(), '[CH2]')
def testCarbeneIdentifiers(self):
"""
Test that singlet carbene molecules, bearing an electron pair rather than unpaired electrons
are correctly converted into rdkit molecules and identifiers.
"""
ch2_t = '''
multiplicity 3
1 C u2 p0 c0 {2,S} {3,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
'''
mol = Molecule().fromAdjacencyList(ch2_t)
self.assertEqual(mol.toAugmentedInChI(), 'InChI=1S/CH2/h1H2/mult3')
self.assertEqual(mol.toSMILES(), '[CH2]')
ch2_s = '''
multiplicity 1
1 C u0 p1 c0 {2,S} {3,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
'''
mol = Molecule().fromAdjacencyList(ch2_s)
self.assertEqual(mol.toAugmentedInChI(), 'InChI=1S/CH2/h1H2/mult1')
self.assertEqual(mol.toSMILES(), '[CH2]')
def testAugmentedInChI(self):
"""
Test that Augmented InChI generation is printing the /mult layer
"""
mol = Molecule().fromAdjacencyList("""
1 C u1 p0 c0 {2,S}
2 C u1 p0 c0 {1,S}
""", saturateH=True)
self.assertEqual(mol.toAugmentedInChI(), 'InChI=1S/C2H4/c1-2/h1-2H2/mult3')
def testAugmentedInChI(self):
"""
Test that Augmented InChI generation is printing the /mult layer
"""
mol = Molecule().fromAdjacencyList("""
1 C u1 p0 c0 {2,S}
2 C u1 p0 c0 {1,S}
""",
saturateH=True)
self.assertEqual(mol.toAugmentedInChI(),
'InChI=1S/C2H4/c1-2/h1-2H2/mult3')
