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 - 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
