On Sun, Sep 19, 2010 at 7:53 PM, Noel O'Boyle <baoille...@gmail.com> wrote: > testkekule.py has identified a regression due to recent changes in > canonicalisation. The following smiles strings represent the same > molecule, a benzene with three C-14s in a row: > > obabel -:[14cH]1[14cH][14cH]ccc1 -ocan > [14cH]1[14cH][14cH]ccc1 > > obabel -:[14cH]1[14cH]ccc[14cH]1 -ocan > [14cH]1[14cH]ccc[14cH]1
I'm still working on performance but this should be trivial to fix. I thought isotopes were included in the graph invariants but they are not. It's easy to add it to the canonical coding though. > - Noel > ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
