Re: [OpenBabel-Devel] GIVector and Isotopes

2011-08-16 Thread Noel O'Boyle
On 16 August 2011 16:04, Tim Vandermeersch wrote: > Hi Noel, > > On Tue, Aug 16, 2011 at 1:43 PM, Noel O'Boyle 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): >

Re: [OpenBabel-Devel] GIVector and Isotopes

2011-08-16 Thread Tim Vandermeersch
Hi Noel, On Tue, Aug 16, 2011 at 1:43 PM, Noel O'Boyle 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)([12C

[OpenBabel-Devel] GIVector and Isotopes

2011-08-16 Thread Noel O'Boyle
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] It seems that this would be fixed if I added the isotope (someho