I've checked the code into the contributed section of our SVN repository. In short, a tarball is available from http://openbabel.svn.sf.net/viewvc/openbabel/contributed/trunk/c%2B%2B/mcs-cliquer/?view=tar
You'll need to figure out the rest yourself. - Noel On 2 September 2011 18:56, Gonzalo Hernandez <gonzal...@gmail.com> wrote: > Hi all, could you make that code available to everybody. I myself would like > to try it out. > Thanks, > > Gonzalo. > > > > On 02-Sep-11 12:46 PM, Marianne wrote: > > Hi, > > I test it in some molecules and it works really nice :o) > (in Ubuntu platform, I will make some test for windows too) > Thanks Igor and Noel, and great job Igor! > > I will make a test in a larger database soon, and make an automaping > approach (with reactions) soon too. If ever need some code, do not hesitate > > Really good and totally happy > > Marianne > > > > 2011/9/1 Noel O'Boyle [via Open Babel] <[hidden email]> >> >> 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 <[hidden email]> 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 <[hidden email]> 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 >> >> > [hidden email] >> >> > 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 >> >> [hidden email] >> >> 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 >> [hidden email] >> https://lists.sourceforge.net/lists/listinfo/openbabel-devel >> >> >> ________________________________ >> If you reply to this email, your message will be added to the discussion >> below: >> http://forums.openbabel.org/Automap-of-reactions-tp3783674p3784687.html >> To start a new topic under Open Babel, email [hidden email] >> To unsubscribe from Open Babel, click here. > > > -- > ------------------------------------------------------ > Dr. Marianne Seijo > > Laboratory of Computational Systems Biotechnology (LCSB) > Ecole Polytechnique Federale de Lausanne > > EPFL/SB/ISIC/LCSB > CH H4 605 > Station 6 > CH-1015 Lausane > Switzerland > ----------------------------------------------------- > > ________________________________ > View this message in context: Re: Automap of reactions > 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
