/tools/iSIM
iSIM
mqcomplab/iSIM
60 stars15 forksPythonAdded February 4, 2026
summary
iSIM is a module designed to perform simultaneous comparisons of multiple molecules, providing an efficient method to calculate average pairwise similarities. It utilizes binary fingerprints and real number descriptors, making it applicable in chemical sampling, clustering, and visualization tasks.
description
Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real number descriptors.
topics
chemical-spacecheminformaticsclusteringdrug-designsamplingsimilaritysimilarity-search
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