New trial of AttentiveFP with new atom feature #DGL #RDKit #Chemoinformatics

Recently I posted an example of AttentiveFP and I found that atom weights doesn’t directly reflect functional groups. And I could get useful suggestion via comment from DGL developper! And I wonder that how about to use functional group feature to train the model. But how can I detect functional groups in the molecule? BecauseContinue reading “New trial of AttentiveFP with new atom feature #DGL #RDKit #Chemoinformatics”

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