Hello all, I've just added 2D stereochemistry to InChI. The convention in OpenBabel regarding Wedge and Hash is that the stereochemistry is relative to the BeginAtom of the OBBond (and says nothing about the stereochemistry at the EndAtom).
For InChI to follow this convention, the NEWPS option is required. Can someone (Chris?) confirm that this is the hardcoded into the InChIs we produce? If this is optional and people turn it off, 2D->InChI may give incorrect results where the bond between two stereocenters is a wedge or a hash. - Noel ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel