From 8fa5b248c19797a190ef9e25a23d2b23b4285a8e Mon Sep 17 00:00:00 2001 From: alongd Date: Thu, 9 Feb 2017 11:25:40 -0500 Subject: [PATCH] Allowing delocalization paths allyl to the radical center 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] --- rmgpy/molecule/pathfinder.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rmgpy/molecule/pathfinder.py b/rmgpy/molecule/pathfinder.py index bab75fce059..d9e0f87ab5d 100644 --- a/rmgpy/molecule/pathfinder.py +++ b/rmgpy/molecule/pathfinder.py @@ -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()):