ReactionMechanismGenerator / AutoTST

AutoTST: A framework to perform automated transition state theory calculations
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Trouble identifying `intra_H_migration` and `R_Addition_Multiple_Bond` reactions #27

Closed nateharms closed 5 years ago

nateharms commented 5 years ago

I've been noticing that there is a bug in reaction.py that causes some reactions to not be identified properly when trying to create an AutoTST Reaction object. It seems like H_Abstraction is just fine, but there are a few errors with the other families. Specifically, when looking at Sarathy's butanol model, the current master of AutoTST identified the following reactions:

We identified 143 possible R_Addition_MultipleBond reactions
We identified 855 possible H_Abstraction reactions
We identified 0 possible intra_H_migration reactions
And a total of 998 reactions

There should be:

nateharms commented 5 years ago

See PR #28 for details regarding this issue.