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ikmckenz / target-pred-py

A simple machine learning model for small-molecule target prediction in Python.
GNU General Public License v3.0
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More features #10

Open ikmckenz opened 5 years ago

ikmckenz commented 5 years ago

Right now the only features used are 

fingerprint = AllChem.GetMorganFingerprintAsBitVect(mol, 3)

This corresponds to ECFP 6.

There are a lot of other features we could be using. Expanding to include some descriptors could be a good start.

We don't want to bloat the features and thus the model too much, so things shouldn't be added unless they significantly improve accuracy.

ikmckenz commented 5 years ago

Probably want to resolve #7 first to make testing this faster.