You can script the CDK in python using - http://baoilleach.blogspot.co.uk/2011/12/cinfony-11-released.html
There is also: R http://cran.r-project.org/web/packages/rcdk/index.html ABCL https://github.com/slyrus/abcl-cdk J On 28 Mar 2014, at 05:37, Egon Willighagen <egon.willigha...@gmail.com> wrote: > Dear Saulius, > >> On Thu, Mar 27, 2014 at 1:21 PM, Saulius Gražulis <grazulis@...> wrote: >>> In addition, CDK, being a library, is not directly usable in >>> Perl/Shell/Unix environment. Someone some day has to build a set of Unix >>> executables for CDK to be usable in our context... Like ones you have >>> build in Vilnius for Jumbo, for instance. > > We used to have those, but since they were not used a lot at the time > (years and years ago), we stopped maintaining them. > > This weekend, during the #blueobelisk hackathon in Cambridge, we > discussed it again, as there is now a simple framework that takes away > much of the work... I am tempted to introduce the cmd line apps for > the CDK again (in a separate project)... > > So, what would you need? Please file needs here: > > https://github.com/egonw/cdkcmd/issues > >>> Another approach would be to try to call CDK directly from the Perl >>> using Inline::Java module, but then again we need to build objects >>> suitable for CDK. > > Interesting idea... the command line utils I have an idea about how I > would do that... for this, I am not sure, but I can imagine they share > the wrapping "command" classes... > > Egon > > -- > E.L. Willighagen > Department of Bioinformatics - BiGCaT > Maastricht University (http://www.bigcat.unimaas.nl/) > Homepage: http://egonw.github.com/ > LinkedIn: http://se.linkedin.com/in/egonw > Blog: http://chem-bla-ics.blogspot.com/ > PubList: http://www.citeulike.org/user/egonw/tag/papers > ORCID: 0000-0001-7542-0286 > > ------------------------------------------------------------------------------ > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user
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