how to reproduce the pre-trained scoring functions

[bhomass]

Hi super work! Congratulations for establishing a new state of the art.

You checked in pre-trained scoring functions like data/jnk3/jnk3.pkl. It looks like they are RandomForestClassifiers, even though figure 2 show them as FFNN. Can you give some insight why RF instead of NN classifier?

Thanks

[bhomass]

I think I found my answer
David Rogers and Mathew Hahn. Extended-connectivity fingerprints. Journal of Chemical Infor- mation and Modeling, 50(5):742–754, 2010