John, On Mon, Oct 7, 2013 at 9:59 AM, Nina Jeliazkova <jeliazkova.n...@gmail.com> wrote: > On 7 October 2013 10:28, Egon Willighagen <egon.willigha...@gmail.com> > wrote: >> >> On Fri, Oct 4, 2013 at 4:32 PM, John May <john...@ebi.ac.uk> wrote: >> > There is no more Molecule in new CDK versions only AtomContainer, this >> > could be confusing - vote here: http://strawpoll.me/501772 >> >> Nico Adams suggested on Google+ the obvious thing that I should have >> thought of last Friday too... why not go semantic all the way, and use >> ChemicalEntity as root container... > > +1
the funny thing is, you were so close in the question title :) "Name for the primary *Chemical Structure* representation in CDK?" :) Importantly, the entity bit allows for mixtures, substances, nanomaterials, with ill-defined structure... OK. updated poll: http://strawpoll.me/514829 Egon -- Dr E.L. Willighagen Postdoctoral Researcher 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 ------------------------------------------------------------------------------ October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register > http://pubads.g.doubleclick.net/gampad/clk?id=60134791&iu=/4140/ostg.clktrk _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
