Skip to content

Commit e67f0fc

Browse files
rwestKEHANG
authored andcommitted
Regression(?) test for parsing [CH] methylidyne SMILES
For now, this is a regression test, to ensure we make what we currently make, which is the quartet with 3 unpaired electrons. However, Wikipedia reports: The ground state is a doublet radical with one unpaired electron, and the first two excited states are a quartet radical with three unpaired electrons and a doublet radical with one unpaired electron. With the quartet radical only 71 kJ above the ground state, a sample of methylidyne exists as a mixture of electronic states even at room temperature, giving rise to complex reactions. So perhaps we should make the doublet radical with one unpaired electron? (but how would it react as such? and what do we have in the database?)
1 parent a3386fc commit e67f0fc

1 file changed

Lines changed: 20 additions & 0 deletions

File tree

rmgpy/molecule/parserTest.py

Lines changed: 20 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -269,6 +269,26 @@ def test_fromSMILES(self):
269269
self.compare(adjlist, smiles)
270270

271271

272+
# Test CH, methylidyne.
273+
# Wikipedia reports:
274+
# The ground state is a doublet radical with one unpaired electron,
275+
# and the first two excited states are a quartet radical with three
276+
# unpaired electrons and a doublet radical with one unpaired electron.
277+
# With the quartet radical only 71 kJ above the ground state, a sample
278+
# of methylidyne exists as a mixture of electronic states even at
279+
# room temperature, giving rise to complex reactions.
280+
#
281+
# Should we make the doublet? For now, this is a regression test,
282+
# because we currently make the quartet.
283+
adjlist = '''
284+
multiplicity 4
285+
1 C u3 p0 c0 {2,S}
286+
2 H u0 p0 c0 {1,S}
287+
'''
288+
smiles = '[CH]'
289+
self.compare(adjlist, smiles)
290+
291+
272292
# Test H
273293
adjlist = '''
274294
multiplicity 2

0 commit comments

Comments
 (0)