From: gilleain t. <gil...@gm...> - 2013-10-18 11:20:10
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This would work nicely with the ICanonicalMoleculeLabeller interface, I think... http://pele.farmbio.uu.se/nightly-1.4.x/api/org/openscience/cdk/smsd/labelling/ICanonicalMoleculeLabeller.html gilleain On 10/18/13, Egon Willighagen <ego...@gm...> wrote: > On Tue, Oct 15, 2013 at 11:22 PM, John May <jo...@eb...> wrote: >> I think the current one in Bioclipse would have been "unique"? The >> previous >> SMILES generator would actually label and order the atoms by default. I >> keep this behaviour for now >> but being able to change the labeller - that is to choose to use the InChI >> numbers has some great >> benefits. > > Fair point, but I'm not sure how good the labeller is... +1 in being > able to plugin a particular labeller at some point. > > 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=60135031&iu=/4140/ostg.clktrk > _______________________________________________ > Bioclipse-devel mailing list > Bio...@li... > https://lists.sourceforge.net/lists/listinfo/bioclipse-devel > |