I don't think so - we are missing a MCS implementation. Check out Syed Asad Rahman's SMSD, based on the CDK: http://www.ebi.ac.uk/thornton-srv/software/SMSD/, which he wrote to do exactly that (AFAIK).
- Noel On 1 September 2011 15:04, Marianne <marianne.se...@epfl.ch> wrote: > Hello, > > I use Open Babel in codes now with pleasure, but yet, I am not familiar with > all the possibilities. I would like to know if the automap of a reaction is > possible with openbabel or not? (it is MCSC between reactants and products > and difference between them too). Does it possible with OB? > > By advance thank you and regards, > > Marianne > > > -- > View this message in context: > http://forums.openbabel.org/Automap-of-reactions-tp3783674p3783674.html > Sent from the openbabel-devel mailing list archive at Nabble.com. > > ------------------------------------------------------------------------------ > Special Offer -- Download ArcSight Logger for FREE! > Finally, a world-class log management solution at an even better > price-free! And you'll get a free "Love Thy Logs" t-shirt when you > download Logger. Secure your free ArcSight Logger TODAY! > http://p.sf.net/sfu/arcsisghtdev2dev > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > ------------------------------------------------------------------------------ Special Offer -- Download ArcSight Logger for FREE! Finally, a world-class log management solution at an even better price-free! And you'll get a free "Love Thy Logs" t-shirt when you download Logger. Secure your free ArcSight Logger TODAY! http://p.sf.net/sfu/arcsisghtdev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
