On 6 October 2010 18:13, Geoffrey Hutchison <ge...@geoffhutchison.net> wrote: > > On Oct 6, 2010, at 1:03 PM, Chris Morley wrote: > >> This was how it was before r4137 (whose comments are quoted above) but >> the "Continuous" builds show the bug is now fixed: > > Oops. Sorry about that. I have a continuous build, but somehow it didn't grab > your change. Strange. > >> of which is what is really being tested here. Noel's recent test on >> his blog is the sort of test that OB should use (scaled down). I'm >> expect that he is expecting to do this... > > What about the "k" format that you created? Is that useful here?
Just to point out that pytest_sym runs some simple examples through InChI to check roundtripping of stereo through 0D, 2D and 3D (there's different code in the InChI library to handle each). I'll add a selection of SDF files from my PubChem test set with their corresponding InChI according to the official InChI exe. > Thanks, > -Geoff > ------------------------------------------------------------------------------ > 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
