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dont split the reaction template for surface reactions!
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davidfarinajr committed Jan 26, 2021
1 parent 971421b commit 6234f31
Showing 1 changed file with 4 additions and 0 deletions.
4 changes: 4 additions & 0 deletions rmgpy/data/kinetics/family.py
Original file line number Diff line number Diff line change
Expand Up @@ -1981,6 +1981,10 @@ def _generate_reactions(self, reactants, products=None, forward=True, prod_reson
return []

if len(reactants) > len(template.reactants):
# If the template contains a surface site, we do not want to split it because it will break vdw bonds
if isinstance(template.reactants[0].item, Group):
if template.reactants[0].item.contains_surface_site():
return []
# if the family has one template and is bimolecular split template into multiple reactants
try:
grps = template.reactants[0].item.split()
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