From 5ed781e74832ead8876bdcdcc2d8e9b735efaf57 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Jul 2021 13:44:02 -0400 Subject: [PATCH] added rxn metal attrs to own reverse reactions in family `get_training_set` --- rmgpy/data/kinetics/family.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index bbdf359100..d884a9a665 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -4337,7 +4337,8 @@ def get_reactant_thermo(reactant,metal): reacts = [Species(molecule=[get_label_fixed_mol(x.molecule[0], root_labels)], thermo=x.thermo) for x in rxns[i].reactants] rrev = Reaction(reactants=products, products=reacts, - kinetics=rxns[i].generate_reverse_rate_coefficient(), rank=rxns[i].rank) + kinetics=rxns[i].generate_reverse_rate_coefficient(), rank=rxns[i].rank, + metal=rxns[i].metal, facet=rxns[i].facet, site=rxns[i].site) rrev.is_forward = False if estimate_thermo: