I'm looking for a good way to perform chemical standardization for later descriptor and QSAR modeling, to hopefully get more robust results. I've searched the CDK javadoc and the cdkbook but haven't found any good matches and thus wonder if there's some support within CDK for this task? My expertise within the chemical field is limited so I would in the best of worlds use something with good defaults and not requiring much tuning or know-how and that still yields good results. If none exists within CDK, is there a good alternative, possibly within Java or JVM-based languages that anyone can recommend?
Best, Staffan Arvidsson McShane
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