Scripting Vortex 34, analysis of catagorical information
28 09 16 - Filed in: vortex Python Programming Cheminformatics
I often need to tag individual molecules within a dataset with a specific property, perhaps the results of clustering algorithms, the results of PAINS filtering, or Liver toxicity filters. Alternatively if you have a drug discovery project with multiple chemotypes you might want to tag particular groups of compounds as belonging to a named series to aid analysis.
A question that might then arise is “How many molecules belong to each category?”. Whilst you can see the numbers in the sidebar there is not an easy way to export the results.
Hopefully this script can help.
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