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Adding reaction families
Richard West edited this page Jun 2, 2016
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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.
*1and*2) around - getReactionPairs: figuring out which species becomes which for flux analyses
- __generateReactions: correcting degeneracy eg. dividing by 2 for radical recombination
- applyRecipe: swapping the atom labels (eg.
- 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