We read every piece of feedback, and take your input very seriously.
To see all available qualifiers, see our documentation.
There was an error while loading. Please reload this page.
get_training_set
1 parent 7a908b0 commit cbe3ba4Copy full SHA for cbe3ba4
rmgpy/data/kinetics/family.py
@@ -4337,7 +4337,8 @@ def get_reactant_thermo(reactant,metal):
4337
reacts = [Species(molecule=[get_label_fixed_mol(x.molecule[0], root_labels)], thermo=x.thermo)
4338
for x in rxns[i].reactants]
4339
rrev = Reaction(reactants=products, products=reacts,
4340
- kinetics=rxns[i].generate_reverse_rate_coefficient(), rank=rxns[i].rank)
+ kinetics=rxns[i].generate_reverse_rate_coefficient(), rank=rxns[i].rank,
4341
+ metal=rxns[i].metal, facet=rxns[i].facet, site=rxns[i].site)
4342
rrev.is_forward = False
4343
4344
if estimate_thermo:
0 commit comments