diff --git a/rmgpy/molecule/moleculeTest.py b/rmgpy/molecule/moleculeTest.py index 5f013c25a4..db791fb851 100644 --- a/rmgpy/molecule/moleculeTest.py +++ b/rmgpy/molecule/moleculeTest.py @@ -1042,12 +1042,12 @@ def testPickle(self): def testRadicalCH(self): """ - Test that the species [CH] has three radical electrons and a spin multiplicity of 4. + Test that the species [CH] has one radical electrons and a spin multiplicity of 2. """ molecule = Molecule().fromSMILES('[CH]') - self.assertEqual(molecule.atoms[0].radicalElectrons, 3) - self.assertEqual(molecule.multiplicity, 4) - self.assertEqual(molecule.getRadicalCount(), 3) + self.assertEqual(molecule.atoms[0].radicalElectrons, 1) + self.assertEqual(molecule.multiplicity, 2) + self.assertEqual(molecule.getRadicalCount(), 1) def testRadicalCH2(self): """ diff --git a/rmgpy/molecule/parser.py b/rmgpy/molecule/parser.py index 89d7296287..b9f2adc80b 100644 --- a/rmgpy/molecule/parser.py +++ b/rmgpy/molecule/parser.py @@ -59,6 +59,12 @@ multiplicity 3 1 C u2 p1 c0 """, + '[CH]': # We'd return the quartet without this + """ + multiplicity 2 + 1 C u1 p1 c0 {2,S} + 2 H u0 p0 c0 {1,S} + """, } diff --git a/rmgpy/molecule/parserTest.py b/rmgpy/molecule/parserTest.py index e13d3940c2..4f723dc527 100644 --- a/rmgpy/molecule/parserTest.py +++ b/rmgpy/molecule/parserTest.py @@ -278,11 +278,9 @@ def test_fromSMILES(self): # of methylidyne exists as a mixture of electronic states even at # room temperature, giving rise to complex reactions. # - # Should we make the doublet? For now, this is a regression test, - # because we currently make the quartet. adjlist = ''' - multiplicity 4 - 1 C u3 p0 c0 {2,S} + multiplicity 2 + 1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} ''' smiles = '[CH]'