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Topic: KineticsType: Errorstalestale issue/PR as determined by actions botstale issue/PR as determined by actions bot
Description
Bug Description
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_productswas 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 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.
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Topic: KineticsType: Errorstalestale issue/PR as determined by actions botstale issue/PR as determined by actions bot