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
