Hi, I am trying to generate all cis-trans stereoisomers from a molecule that initially contains no stereo data. Currently, this is my code:
For the example molecule (as specified by the SMILES string), the code yields 4 molecules, but two of them are identical. I also tried using [1, 2, 3] in the itertools product instead of [1, 2], which yields all possible combinations, but includes a lot of extraneous ones. Overall, I am having a very hard time finding functions that make it easy to generate all stereoisomers, which I think would be a nice feature to have. Any help would be appreciated. Thanks! -- View this message in context: http://forums.openbabel.org/Generating-all-cis-trans-stereoisomers-tp4659390.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ What NetFlow Analyzer can do for you? Monitors network bandwidth and traffic patterns at an interface-level. Reveals which users, apps, and protocols are consuming the most bandwidth. Provides multi-vendor support for NetFlow, J-Flow, sFlow and other flows. Make informed decisions using capacity planning reports.http://sdm.link/zohodev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
