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girke-lab / chemminetools

ChemMine Tools: open source web framework for small molecule analysis
http://chemmine.ucr.edu
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Similarity Workbench not working #215

Closed gracekuan closed 3 years ago

gracekuan commented 3 years ago

Hello,

My name is Grace Kuan. I am a toxicologist working for the State of Michigan's Department of Environment, Great Lakes, and Energy. I have been using ChemMine for some time now to work on PFAS research in increasing our agency's understanding of this environmental contaminant and to support pollution clean up efforts. Lately, I have not been able to get ChemMine to perform Tanimoto coefficient calculations through the similarity workbench. After I select the two compounds for comparison, the similarity results no longer appear. I'd like to submit a ticket to request fixing a potential bug with this function. Thank you! Grace

tgirke commented 3 years ago

This working when using organic compounds with >= covalent bonds.