Non-binary MACCS fingerprint

Community Groups Cheminformatics
#1

Hello everyone,

I've just started to use Knime and have a question regarding fingerprints. So far I was able to generate MACCS fingerprints (reading the molecules from an sdf file and then process it with CDK fingerprint node) and write it to a CSV file, but the output of the fingerprints is binary and I'd like to have it non-binary (like in this example: https://docs.chemaxon.com/display/CD/MDL's+MACCS+fingerprint). Is it possible to change the output of the fingerprints?

Thanks

#2

Hi, I'm not aware of any native KNIME nodes to perform that task (happy to be proved wrong...). The easiest way is probably to use the Python nodes to do this (Java Snippet would also work). If you have RDKit installed into Python then you can use the RDKit libraries to perform this task.