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Allowing delocalization paths allyl to the radical center
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to include a birad.
This addresses issue #545 where RMG isn't able to calculate degeneracy
since the resonance structures weren't explored for molecules like [CH]=C[N]
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alongd committed Feb 9, 2017
1 parent f631ead commit 6e469d9
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion rmgpy/molecule/pathfinder.py
Original file line number Diff line number Diff line change
Expand Up @@ -228,7 +228,7 @@ def findAllDelocalizationPaths(atom1):
paths = []
for atom2, bond12 in atom1.edges.items():
# Vinyl bond must be capable of gaining an order
if (bond12.isSingle() or bond12.isDouble()) and atom1.radicalElectrons == 1:
if (bond12.isSingle() or bond12.isDouble()) and (atom1.radicalElectrons == 1 or atom1.radicalElectrons == 2):
for atom3, bond23 in atom2.edges.items():
# Allyl bond must be capable of losing an order without breaking
if atom1 is not atom3 and (bond23.isDouble() or bond23.isTriple()):
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