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31:49
YouTube
Machine Learning in Chemistry from Scratch
Generating Molecular Fingerprints using RDKit
This video explains molecular fingerprints. It shows how to generate MACCS-keys, Avalon, Atom-pair, Topological-Torsions, Morgan and RDKit fingerprints using RDKit. It also explains how to calculate Tanimoto coefficient and its application for compound search, and its use in Taylor-Butina clustering. https://github.com/gashawmg/Molecular ...
17.9K views
Dec 18, 2022
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