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Kinetics families should use training reactions not rules. #62

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rwest opened this issue Feb 21, 2019 · 2 comments
Open

Kinetics families should use training reactions not rules. #62

rwest opened this issue Feb 21, 2019 · 2 comments

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@rwest
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rwest commented Feb 21, 2019

In ReactionMechanismGenerator/RMG-database#273 they converted almost all of the database from rules into training reactions, and the discussion there explains a little why (it's to allow automated tree generation).

Especially as we already know what the actual reactants are (we don't need to guess as we convert) we should have all our kinetics as training reactions not rate rules.

@rwest rwest added this to the Merge to master hackathon milestone Apr 1, 2019
@rwest
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rwest commented Apr 8, 2019

I will follow up with Matt (and Max) to check the best way to convert these, and get the labels correct

@mjohnson541
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The best way to convert them is probably either using Max's ipython notebook or just doing it carefully manually.

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