Good, thanks.
Gonzalo
On Sat, Sep 3, 2011 at 2:31 PM, Noel O'Boyle <baoille...@gmail.com> wrote:
> 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.
> >> >> >
> >> >> >
> >> >> >
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> >> >>
> >> >>
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> >
> >
> > --
> > ------------------------------------------------------
> > 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.
> >
> >
> >
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> >
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>
--
"For the determined mind, it's not a matter of *if*, it's a matter of *when'
*"
T. Sanchez
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