Hi Pascal, It works fine for me.
obabel -:COc1cccc(c1)NS(=O)(=O)/C=C/c1ccccc1 -ocan COc1cccc(c1)NS(=O)(=O)/C=C/c1ccccc1 obabel -:COc1cccc(c1)NS(=O)(=O)\C=C/c1ccccc1 -ocan COc1cccc(c1)NS(=O)(=O)/C=C\c1ccccc1 Regards, Noel On 20 October 2010 07:44, Pascal Muller <pascal.jm.mul...@gmail.com> wrote: > Hi all, > > I don't know if it could be related to some recent messages about > stereo problems, but converting a .can file (obtained with pybel / > babel 2.2.3) to still a .can file with babel 2.3 (downloaded and build > yesterday morning 19th) invert the E/Z stereochemistry. > > Eg the E form > COc1cccc(c1)NS(=O)(=O)/C=C/c1ccccc1 ZINC00245228 > is converted in Z form with command line babel 2.3 (babel zinc.smi zinc.can) > COc1cccc(c1)NS(=O)(=O)/C=C\c1ccccc1 ZINC00245228 > The smiles is not changed with command line babel 2.2.3. > > Same problem with eg > CCOC(=O)C1=C(/C=C/c2ccccc2)NC(=O)n...@h]1c ZINC00358965 > converted in > CCOC(=O)C1=C(/C=C\c2ccccc2)NC(=O)n...@h]1c ZINC00358965 > > Starting from Z gives E too with babel2.3. > > Regards, > Pascal > > ------------------------------------------------------------------------------ > Download new Adobe(R) Flash(R) Builder(TM) 4 > The new Adobe(R) Flex(R) 4 and Flash(R) Builder(TM) 4 (formerly > Flex(R) Builder(TM)) enable the development of rich applications that run > across multiple browsers and platforms. Download your free trials today! > http://p.sf.net/sfu/adobe-dev2dev > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ Download new Adobe(R) Flash(R) Builder(TM) 4 The new Adobe(R) Flex(R) 4 and Flash(R) Builder(TM) 4 (formerly Flex(R) Builder(TM)) enable the development of rich applications that run across multiple browsers and platforms. Download your free trials today! http://p.sf.net/sfu/adobe-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
