[Rdkit-discuss] Butina clustering with additional output
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[Rdkit-discuss] Butina clustering with additional output
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From: James T. M. <jam...@ao...> - 2018-09-20 20:54:27
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RDkit Discussion Group, I note that RDkit can perform Butina clustering. Given an SDF ofsmall molecules I would like to cluster the ligands, but obtain additionalinformation from the clustering algorithm. In particular, I would like to obtainthe cluster number and Tanimoto distance from the centroid for every ligandin the SDF. The centroid would obviously have a distance of 0.00. Has anyone written additional RDkit code to extract this additional information? Thank you. Regards, Jim Metz |
