All the ingredients are there. The thing is, however, that there are multiple ways to do the standardization. Check what Ola did in Bioclipse-DS / Bioclipse-QSAR.
Egon On Mon, Sep 27, 2021 at 9:24 PM 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 > -- This year I am stepping down as co-Editor-in-Chief of the Journal of Cheminformatics, because of a conflict of interest with Springer Nature. See https://twitter.com/egonwillighagen/status/1403299501947899907 ----- E.L. Willighagen Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) Twitter/Mastodon: @egonwillighagen <https://twitter.com/egonwillighagen> / @egonw <https://scholar.social/@egonw> Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: https://www.zotero.org/egonw ORCID: 0000-0001-7542-0286 <http://orcid.org/0000-0001-7542-0286> ImpactStory: https://impactstory.org/u/egonwillighagen
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