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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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Filter out promiscuous compunds #13

Open ikmckenz opened 4 years ago

ikmckenz commented 4 years ago

Use the PAINS filter that is built into RDKit to filter out promiscuous compounds before training.

ikmckenz commented 4 years ago

Should also put a warning about promiscuous compounds on prediction script to warn user results might not be accurate.