ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Issues in the `XY_Addition_MultipleBond` training data and corresponding libraries
@xiaoruiDong is already working on this.
Since Mar 28, 2022.
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Description
Hey David @davidfarinajr ,
During the hackathon (Mar 28, 2022), we found that the training data in the reaction family XY_Addition_MultipleBond has no Tmin and Tmax data, which is partially due to that they are also missing in the source libraries 2-BTP, CH3Cl, and CF2BrCl. We found they could cause errors when loading the database on RMG-website and when calling family.add_rule_to_training. As you are the author of these files, do you mind adding Tmin and Tmax information to the training.py and the library files? Besides, I am not exactly sure if those with rank = 3 are correctly assigned? can you also check and correct them if necessary?
Many thanks!
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