How to neutralize molecules (removing charges)
Hi everyone,
I am working with a set of charged organic compounds and, of course, fingerprints are different compared to same fingerprints of same neutral compounds.
I could not see so far any chemoinformatic node in KNIME providing this function (neutralization).
Any tip for me?
Should I consider “string manipulation” of “charged smiles” to do that? :stuckouttongueclosedeyes:
What about Nitrogens?
Many thanks
Andrea