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 <egon.willigha...@gmail.com> wrote: > On Mon, Oct 7, 2013 at 3:34 PM, Rajarshi Guha <rajarshi.g...@gmail.com> 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-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user ------------------------------------------------------------------------------ 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
