"obabel -H sdf" gives the sdf options. Does "-s" do what you want? It seems to do it in the development version, but maybe not in the latest release...?
- Noel On 19 August 2013 10:03, Giovanni Cincilla <gcinci...@gmail.com> wrote: > Hello everybody, > > When a canonical SMILES is generated from a 2D structure (sdf format) the > stereocenters are defined as expected only for those centers which are > constrained (with sdf stereo flags) in the input file. > Conversely when a canonical SMILES is generated from a 3D structure (sdf > format) the stereocenters are defined on the basis of the 3D structure > without taking into account the stereo flags. > Please, do you know if there is a way in openbabel to obtain SMILES with > stereocenters defined only for those atoms for which the stereo flag is > defined (even from 3D structures) ? > > Thanks, > > Giovanni > > > > -- > View this message in context: > http://forums.openbabel.org/Generate-SMILES-with-stereocenters-defined-only-for-sdf-constrained-centers-tp4656565.html > Sent from the General discussion mailing list archive at Nabble.com. > > ------------------------------------------------------------------------------ > Get 100% visibility into Java/.NET code with AppDynamics Lite! > It's a free troubleshooting tool designed for production. > Get down to code-level detail for bottlenecks, with <2% overhead. > Download for free and get started troubleshooting in minutes. > http://pubads.g.doubleclick.net/gampad/clk?id=48897031&iu=/4140/ostg.clktrk > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Introducing Performance Central, a new site from SourceForge and AppDynamics. Performance Central is your source for news, insights, analysis and resources for efficient Application Performance Management. Visit us today! http://pubads.g.doubleclick.net/gampad/clk?id=48897511&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
