BRICS for Morgan Fingerprints

Hello,

I’m working on a chemoinformatics project for my masters dissertation.

I am trying to break my Morgan fingerprints using BRICS however I notice there is no BRICS node on Knime. There is the molecule fragmenter node for RDKit but I need to break the fingerprint not the molecule.

Does anyone have any suggestions of how to do this? I am not too familiar with using python, but realise this might be a way to solve the issue?

Thanks in advance!

Welcome to the forum @gretasugrue.

I’m not sure I understand your question. As far as I’m aware, BRICS is for fragmenting molecules.

Morgan Fingerprints are just a collection of on/off bits (or counts, if you’re going that route). There are no atoms. There are no bonds. What would there be to fragment?

1 Like

Thank you for the advice! I understand that now and am trying a different method.

Thank you :slight_smile: