From: John M. <joh...@gm...> - 2013-10-07 15:55:00
|
If I remember issue is these collections have coefficients and are used by reactions. It's not a simple fix as means the reaction API needs changing but is possible. They are currently list - interestingly we could actually implement a 'Set<IAtomContainer>' which uses the new hash code efficiently test for membership. J On 7 Oct 2013, at 14:42, Egon Willighagen <ego...@gm...> wrote: > On Mon, Oct 7, 2013 at 3:34 PM, Rajarshi Guha <raj...@gm...> wrote: >> I think I may have asked this before - does the use of Set in these names >> really mean a Set data structure? Or a List datastructure? > > Not sure... but let's assume a List? I think that's the current > implementation... > > 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...@li... > https://lists.sourceforge.net/lists/listinfo/cdk-user |