From: John M. <joh...@gm...> - 2013-10-07 09:32:14
|
Hehe, I'm actually okay with ChemicalEntity but as a more appropriate name for the existing ChemObject (which AtomContainer already extends). I think 1.7+ we'll need a long think about the object hierarchy and tighten up the definitions a bit. I have no problem representing the complexity of chemistry but it shouldn't try to encode an ontology in the classes. J On 7 Oct 2013, at 10:18, Egon Willighagen <ego...@gm...> wrote: > On Mon, Oct 7, 2013 at 11:00 AM, John May <joh...@gm...> wrote: >> We're using proportional representation right? :-) >> >> Molecule 3, ChemicalEntity 3 - http://strawpoll.me/514829/r >> Molecule 13, AtomContainer 4 - http://strawpoll.me/501772/r > > I'm fine with whatever the community agrees with, also if it is not my > personal favorite. I can always fork :) > > 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 |