Yes, we were pondering this idea about exposing CDK functionality in microservices for years, right? Maybe even already in Cologne :)
Architecturally, would that be one docker container, potentially orchestrated on multiple workers, exposing CDK API in a REST API, or what do you envision? Kind regards, Chris — Prof. Dr. Christoph Steinbeck Analytical Chemistry - Cheminformatics and Chemometrics Institute for Inorganic and Analytical Chemistry Friedrich-Schiller-University Lessingstr. 8, D-07743 Jena, Germany Phone Secretariat: +49-3641-948171 Email: christoph.steinb...@uni-jena.de http://orcid.org/0000-0001-6966-0814 > Am 12.09.2018 um 07:45 schrieb Egon Willighagen <egon.willigha...@gmail.com>: > > > :) > > I'm still learning a lot about Docker, which I find a challenge with time I > need to spend on teaching, writing/reading papers, and writing grant > proposals... Fortunately, I increasingly have people around me that can > help... > > Chris, yes, Maria's problem should be solved... I know how to deploy a Docker > to DockerHub now but have yet to figure out how to make a Docker(file) from > scratch... my PhD has not had time yet to teach me that... I split out this > thread, because it is interesting to have CDK microservices... like John's > CDKDepict... and how we want to annotated them with metadata (bioschemas, > bio.tools, etc...) so that these services are FAIR too... that I had in mind > of this fork of the Docker discussion... > > Egon > > >> On Tue, Sep 11, 2018 at 5:50 PM 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 > > > -- > 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
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