On 16 August 2011 16:04, Tim Vandermeersch <tim.vandermeer...@gmail.com> wrote: > Hi Noel, > > On Tue, Aug 16, 2011 at 1:43 PM, Noel O'Boyle <baoille...@gmail.com> wrote: >> Hi Tim, >> >> Following up on the report by Robert Kiss, I see that isotopes are not >> differentiated in the symmetry classes returned by FindSymmetry (using >> OBGraphSym): >> >>>obabel -:[C@](Br)(I)([12CH3])[14CH3] -osmi >> C(Br)(I)([12CH3])[14CH3] > > Yes, and radicals are not differentiated either. > >> It seems that this would be fixed if I added the isotope (somehow) to >> OBGraphSymPrivate::GetGIVector(). >> >> Is there any reason not to include the isotopes here? > > Not really. But keep in mind that changing this might also influence > the canonical order.
I'll think about this, and see if it can be added in a backwards compatible way (e.g. as the least significant bits used in the GI values). > Tim > >> - Noel >> > ------------------------------------------------------------------------------ uberSVN's rich system and user administration capabilities and model configuration take the hassle out of deploying and managing Subversion and the tools developers use with it. Learn more about uberSVN and get a free download at: http://p.sf.net/sfu/wandisco-dev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
