Calculate USRCAT with RDKit #RDKit

Some years ago, I posted blog about USRCAT. https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3505738/ USRCAT is shape based method like ROCS. And it works very fast. The code was freely available but to use the code, user need to install it. But as you know, new version of RDKit implements this function! That is good news isn’t it. I triedContinue reading “Calculate USRCAT with RDKit #RDKit”

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