Featurising Reactions for Deep Learning

#1

Hi,

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?

#2

DeepChem doesn’t have great support for reaction featurization at present (something we need to improve). One way you could handle reactions with DMPNN would be to write a custom featurizer that featurizes and combines each reactant and product together into a joint graph