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
