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.
License: MIT License
Hi,
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.
Many thanks,
Hannes.
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