RDkit Discussion Group, I would like to calculate and be able to visualize the atomic contributionsto the total molecular polarizability of small organic molecules. Apparentlythere is a molecular descriptor, apol, that is the sum total from the atomiccontributions to polarizability available in some programs e.g., CDK. Does anyone have code that will compute and write out the atomic contributions to molecular polarizability to either the b factor column orperhaps the charge column of PDB or MOL2 files, respectively? I couldthen use other programs to visualize the structures with those numbers.Thank you. Regards, Jim Metz
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