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Adding reaction families

Richard West edited this page Jun 2, 2016 · 1 revision

As well as the RMG-database, (unfortunately) there are several places in the RMG-Py source code where reaction family details are hard-coded. You should check all these when you create a new reaction family. Here are some of the places:

  • rmgpy.data.kinetics.family
    • applyRecipe: swapping the atom labels (eg. *1 and *2) around
    • getReactionPairs: figuring out which species becomes which for flux analyses
    • __generateReactions: correcting degeneracy eg. dividing by 2 for radical recombination
  • rmgpy.data.kinetics.rules
    • processOldLibraryEntry: determining units when importing RMG-Java database
    • getAllRules: for radical recombination add reverse templates
  • rmgpy.data.kinetics.groups
    • getReactionTemplate: for radical recombination duplicate the template
  • RMG-database/input/kinetics/families/recommended.py

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