RXNMapper shows promising results in creating atom maps for random reactions. Recently, I did some preliminary tests and found it could also be used for radical reactions, which are not included in their training dataset. A demo workflow is added to the "Generate Atommapped SMILES.ipynb" for users to play with as another option besides using RMG templates.
The PR also involves a fix of adding "ASE" as a requirement to the setup.py.
RXNMapper shows promising results in creating atom maps for random reactions. Recently, I did some preliminary tests and found it could also be used for radical reactions, which are not included in their training dataset. A demo workflow is added to the "Generate Atommapped SMILES.ipynb" for users to play with as another option besides using RMG templates.
The PR also involves a fix of adding "ASE" as a requirement to the
setup.py.