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Updated Notebook

Open halx opened this issue 1 year ago • 0 comments

I have updated the notebooks in the hope that this makes it more useful.

I have fixed some questionable code, added timings, better structure, etc. I have also added code to directly compute the average Tanimoto similiarity but notice that the results does not quite correspond to the iSIM value. Please advise.

halx avatar Apr 11 '24 08:04 halx