Of course it would be nice to solve the problem that Maria described. Not necessarily as an alternative, but just nice to have, would be a web service for molecule2inchi, like on http://www.chemspider.com/inchi.asmx Not sure how many calls per user and time chemspider allows - otherwise we could use that one. We need to de-duplicate less than a million molecules.
Kind regards, Chris — Prof. Dr. Christoph Steinbeck Analytical Chemistry - Cheminformatics and Chemometrics Friedrich-Schiller-University Jena, Germany Phone Secretariat: +49-3641-948171 http://cheminf.uni-jena.de http://orcid.org/0000-0001-6966-0814 What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3.. > On 11. Sep 2018, at 17:49, John Mayfield <john.wilkinson...@gmail.com> wrote: > > It doesn't use InChI :-). > > On Tue, 11 Sep 2018 at 16:43, Egon Willighagen <egon.willigha...@gmail.com> > wrote: > Anyway, I'm quite excited about the idea of a Docker for CDK functionality... > (well, excited it triggered here not so much I am entirely sure this is a > fantastic platform, but in our OpenRiskNet we use it for workflows, and being > able to replace some stuff with CDK functionality in that cloud *is* exciting > :) > > John, how is your CDK Depict docker [0] set up then? > > Egon > > 0.https://hub.docker.com/r/simolecule/cdkdepict/ > > > On Tue, Sep 11, 2018 at 5:03 PM Maria Sorokina <maria.ssorok...@gmail.com> > wrote: > I am building my jar with Maven, but I don’t think that it is the problem, as > I tried tu run the jar on a Centos7 VM having just Java and it worked without > any problem. > I also desperately tried the dirty solution of downloading the manifest and > the jniinchi-1.03_1-LINUX-AMD64.so files the ini-inchi seems to search for > and put them where it seems to search them within the container, but, of > course it failed. > > I’ll try to search for a solution, but for now I’ll just do my thing without > containerizing this part of my app. If I find a solution, I’ll post it here. > Meanwhile, I’m still very open to any suggestion! > > > -- > E.L. Willighagen > Department of Bioinformatics - BiGCaT > Maastricht University (http://www.bigcat.unimaas.nl/) > Homepage: http://egonw.github.com/ > Blog: http://chem-bla-ics.blogspot.com/ > PubList: https://www.zotero.org/egonw > ORCID: 0000-0001-7542-0286 > ImpactStory: https://impactstory.org/u/egonwillighagen > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
