I am looking to create a dataset of Hydrogen Abstraction Reactions to feed into the DMPNN. I see that there is a featuriser class called
DMPNNFeaturizer, however, from my understanding it only deals with SMILES of molecules. While I want to be able to represent a reaction SMILES.
So, for example, if I have:
OO + [CH2]CCCO >> [O]O + CCCCO
Does anyone have advice on how to tackle this?