From: Nina J. <jel...@gm...> - 2013-10-07 08:15:53
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On 7 October 2013 11:09, Egon Willighagen <ego...@gm...>wrote: > John, > > On Mon, Oct 7, 2013 at 9:59 AM, Nina Jeliazkova > <jel...@gm...> wrote: > > On 7 October 2013 10:28, Egon Willighagen <ego...@gm...> > > wrote: > >> > >> On Fri, Oct 4, 2013 at 4:32 PM, John May <jo...@eb...> 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 Actually I would vote for a Molecule representing a chemical structure (where the structure is well defined) and a separate entity for substances, etc., which could include structures as class members. Both could descend from the same ChemicalEntity class, but not necessary. And yes, I agree with John the simpler the model the better, too deep class hierarchy doesn't help with efficiency. Best regards, Nina > > > 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-devel mailing list > Cdk...@li... > https://lists.sourceforge.net/lists/listinfo/cdk-devel > |