On Tue, Oct 5, 2010 at 5:52 AM, Craig A. James <cja...@emolecules.com> wrote: > Here's another molecule with two different canonical SMILES. In this case, > the molecule is very simple: > > http://www.emolecules.com/image?db=549&id=513261&width=500&height=500 > > [C@@H]([...@h](CO)O)([C@@H](CO)O)O > [...@h]([C@@H](CO)O)([...@h](CO)O)O > > It's another case with that's symmetrical except for the chirality.
Another bug in the same sorting step. I'll double check that this part does what it should do but this is fixed in svn r4154. Thanks, Tim > Craig > > ------------------------------------------------------------------------------ > Beautiful is writing same markup. Internet Explorer 9 supports > standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. > Spend less time writing and rewriting code and more time creating great > experiences on the web. Be a part of the beta today. > http://p.sf.net/sfu/beautyoftheweb > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today. http://p.sf.net/sfu/beautyoftheweb _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
