Apologies - somehow I'd forgotten about this. I'll forward the code to Marianne off-list, and add this to my TODO list.
- Noel On 1 September 2011 21:11, Igor Filippov <igor.v.filip...@gmail.com> wrote: > Hmmm, and yet I remember that I submitted a MCES and MCIS implementation > some time ago... > > Igor > > > On Thu, 2011-09-01 at 16:08 -0400, Noel O'Boyle wrote: >> 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 > > > ------------------------------------------------------------------------------ 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
