On Fri, Oct 4, 2013 at 4:32 PM, John May <[email protected]> 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... I think this is the right (tm) solution. Seriously, why not take a proven language like ChEBI, why not align with what the community has come up as term for what it really is... 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 [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
