Looking the bits of a binary number will generate all possible combinations of 0 and 1. E.g. the bits of 0->7 are 000, 001, 010, 011, 100, 101, 110, 111 which will allow you to handle 3 stereocenters. See bitwise OR and bitwise SHIFT operator in Python.
- Noel On 15 July 2016 at 00:59, cgram <colingram...@gmail.com> wrote: > 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 ------------------------------------------------------------------------------ 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
