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Training reaction workflow broken by R_Recombination changes #1764

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mliu49 opened this issue Oct 11, 2019 · 2 comments
Closed

Training reaction workflow broken by R_Recombination changes #1764

mliu49 opened this issue Oct 11, 2019 · 2 comments
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stale stale issue/PR as determined by actions bot Topic: Kinetics Type: Error

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@mliu49
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mliu49 commented Oct 11, 2019

Bug Description

Multiple steps of the training reaction addition workflow have been broken by the changes to R_Recombination:

  1. 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)
  2. 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.

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This issue is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant issue, otherwise it will automatically be closed in 30 days.

@github-actions github-actions bot added the stale stale issue/PR as determined by actions bot label Jun 21, 2023
@mjohnson541
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mjohnson541 commented Jun 22, 2023

R_Recombination uses SIDT now so this should be resolved.

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Labels
stale stale issue/PR as determined by actions bot Topic: Kinetics Type: Error
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