calculate fingerprint

I’m interested in chemoinformatics and machine learning and a fun of RDKit. (But I’m still …..) Calculate molecular fingerprint is a very important process to build QSAR model. I some time use RDKit-Morgan Fingerprint (like scitegic ECFP4). Chemfp is a good tool to calculate many type of fingerprint . It can generate and search fingerprintContinue reading “calculate fingerprint”

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