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?
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?