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Multiple steps of the training reaction addition workflow have been broken by the changes to R_Recombination:
Labeling of reactions was broken because get_labeled_reactants_and_products was unable to handle the single template in R_Recombination (already fixed by db6321c in Update IPython notebooks #1735)
Saving of training reactions is broken because we cannot generate initial maps for molecules with multiple identical labels (i.e. two atoms labeled with '*'). The relevant code is located in KineticsFamily.save_training_reactions. Note that generation of initial maps for molecules with duplicate labels is (and has always been) non-functional in general, but there were no use cases previously.
How To Reproduce
Run the kinetics_library_to_training.ipynb for a kinetics library with R_Recombination reactions, e.g. kislovB.
Expected Behavior
We should be able to add R_Recombination training reactions.
The text was updated successfully, but these errors were encountered:
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Bug Description
Multiple steps of the training reaction addition workflow have been broken by the changes to R_Recombination:
get_labeled_reactants_and_products
was unable to handle the single template in R_Recombination (already fixed by db6321c in Update IPython notebooks #1735)'*'
). The relevant code is located inKineticsFamily.save_training_reactions
. Note that generation of initial maps for molecules with duplicate labels is (and has always been) non-functional in general, but there were no use cases previously.How To Reproduce
Run the
kinetics_library_to_training.ipynb
for a kinetics library with R_Recombination reactions, e.g.kislovB
.Expected Behavior
We should be able to add R_Recombination training reactions.
The text was updated successfully, but these errors were encountered: