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
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:There should be: