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.
iSIM looks really interesting but I think it is rather undocumented and there is no installer in place. I have opened a PR with an updated notebook to fix a few things but I have noticed that the iSIM result with the "JT" index does not quite correspond to the directly computed results. Please let me know what that means.