Generate fragment fingerprint using RDKit

I often use MorganFP( ECFP or FCFP like ) for machine learning. But for the chemist, I think it’s difficult to understand. On the other hand, fragment based fingerprint is easy to understand. There are lots of report about fragment based fingerprint for QSAR. Fortunately, RDKit already implemented the method to generate FragmentFingerprint. ;-) ItContinue reading “Generate fragment fingerprint using RDKit”

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