Generating Molecular Fingerprints using RDKit

Описание к видео 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...

Комментарии

Информация по комментариям в разработке