From bd46b411624ee700c2b07a6db62d11106d5377a5 Mon Sep 17 00:00:00 2001 From: ssun30 Date: Thu, 7 Mar 2024 23:50:28 -0500 Subject: [PATCH] Added Boron to simple_regularization --- rmgpy/data/kinetics/family.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index 234a85488b..4492c276fd 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -3631,7 +3631,7 @@ def simple_regularization(self, node, template_rxn_map, test=True): grp = node.item rxns = template_rxn_map[node.label] - R = ['H', 'C', 'N', 'O', 'Si', 'S', 'Cl', 'F', 'Br'] # set of possible R elements/atoms + R = ['H', 'C', 'N', 'O', 'Si', 'S', 'Cl', 'F', 'Br', 'B'] # set of possible R elements/atoms R = [ATOMTYPES[x] for x in R] RnH = R[:]