Visualize Crippen Atom Contribution

Yesterday, I wrote that I was interested in “calcAtomGaussians”. So, I wrote simple script to visualize molecular image with atomic contribution about logP. In this script, query “name” is converted to smiles strings using chemspipy module, at first. Then the smiles are converted to mol-object of RDKit. **** The chemspipy require a security token; toContinue reading “Visualize Crippen Atom Contribution”