Excellent. Nice work. If you haven't had enough, you could also try passing the 3D and 2D SDF files from PubChem through a conversion or two. These follow different paths through our stereochemistry code, and might expose something new...
- Noel On 30 November 2010 07:38, Steffen Neumann <sneum...@ipb-halle.de> wrote: > Great ! > > On Mon, 2010-11-29 at 12:34 +0000, Noel O'Boyle wrote: > ... >> These should now be fixed. > > It's official now, all 28M compounds from pubchem > passed conversion without segfault: > > smi->inchi , smi->mol , inchi -> smi, inchi -> mol > > Congrats! > > Yours, > Steffen > > -- > IPB Halle AG Massenspektrometrie & Bioinformatik > Dr. Steffen Neumann http://www.IPB-Halle.DE > Weinberg 3 http://msbi.bic-gh.de > 06120 Halle Tel. +49 (0) 345 5582 - 1470 > +49 (0) 345 5582 - 0 > sneumann(at)IPB-Halle.DE Fax. +49 (0) 345 5582 - 1409 > > ------------------------------------------------------------------------------ Increase Visibility of Your 3D Game App & Earn a Chance To Win $500! Tap into the largest installed PC base & get more eyes on your game by optimizing for Intel(R) Graphics Technology. Get started today with the Intel(R) Software Partner Program. Five $500 cash prizes are up for grabs. http://p.sf.net/sfu/intelisp-dev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
