On 6 October 2010 10:11, Steffen Neumann <[email protected]> wrote: > On Wed, 2010-10-06 at 09:58 +0100, Noel O'Boyle wrote: >> Don't rely on accuracy when reading InChI. > Hrmpf.
>> Are the examples below using SVN head? > Yes, both in head (updated yesterday) and 2.2.3 Well, the examples cannot be from both because the canonical SMILES output has changed. No matter. The reason your examples don't work is that the canonical SMILES you have cannot be correct, it has an SH- instead of an SH. When I try the conversion myself with the latest build, it seems to work fine: C:\>echo "InChI=1S/C26H26N4O2S.BrH/c1-3-14-27-26(33)29-22-8-4-19(5-9-22)18-30-15-12-21(13-16-30)25-28-17-24(32-25)20-6-10-23(31-2)11-7-20;/h4-13,15-17H,3,14,18H2,1-2H3,(H-,27,29,33);1H" | babel -i inchi - -o can - c1(=C2[O+]=C(C=N2)c2ccc(cc2)OC)ccn(cc1)Cc1ccc(cc1)NC(=NCCC)[S-].Br C:\> I guess this was recently fixed. Make sure, by the way, that your environment variable BABEL_DATADIR is pointing to the correct data directory. The data in this directory is used to figure out valencies and so forth. > I am currently updating pgchem to 2.3.x > because I feel bugfixes will not easily be > backported to 2.2.3. > > 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 > > > ------------------------------------------------------------------------------ > 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 > [email protected] > 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 [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
