More Chemical Features

[twidatalla]

Hello Will,

Really cool paper! Great job finding a use-case within drug discovery which machine learning hasn't been integrated into at all.

I was wondering though whether you considered/tried using any of the additional chemical features for pharmacophore modeling provided by RDKit instead of just the three. I'm especially interested in "Pos Ionizable and Neg Ionizable' as a great deal of ligand-protein interactions are salt bridges between negative and positive charges. Is this something you tried and found it didn't help or just something you didn't explore?