New function of RDKit 2017.09 #RDKit

Recently I updated my rdkit env from 201703 to 201709 by using conda. New version of rdkit was implemented cool function named rdRGroupDeompositon. The function enable us to render RGroups as DataFrame. I tried to visualize cdk2.sdf dataset. Code that I wrote is bellow.(using jupyter notebook) Then visualize RGdecomp result. Result is following image. ;-)Continue reading “New function of RDKit 2017.09 #RDKit”

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