Hi, On Thu, Sep 16, 2010 at 2:19 PM, Gert Thijs <gert.th...@silicos.com> wrote: > Tim, > > I am using OB trunk and after updating, I notice that the new canonical > smiles differ strongly from the ones previously generated. Is this normal?
Yes, the old canonicalization algorithm didn't consider stereochemistry for many (symmetrical) cases resulting in multiple canonical smiles for the same stereoisomer. Retaining the old labels was not possible in the new algorithm and as a result canonical smiles in 2.3 (or trunk) are different from 2.2.x. While it would be possible to have a can and can2 format, it is highly recommended to use the new canonical code. I'm still optimizing the code and the order disconnected fragments might still change. After these changes canonical smiles will be stable for the 2.3 release. This will hopefully be by the end of this week and I'll post a message to the list once this code is in svn. Tim > Gert > > > On Sep 15, 2010, at 4:46 PM, Tim Vandermeersch wrote: > >> >> Are you using OB trunk? If so, the canonical coding algorithm is slow >> at the moment but this should be improved in the next couple of days. >> >> Tim >> > > > ------------------------------------------------------------------------------ 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
