Hi Staffan, Not much in the base CDK but I think AMBIT has some utilities for it http://ambit.sourceforge.net/
On Mon, 27 Sept 2021 at 20:24, Staffan Arvidsson McShane < staffan.arvids...@gmail.com> wrote: > 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 > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user >
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