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] <
ml-node+3784687-1454184686-248...@n4.nabble.com>
> 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]<http://user/SendEmail.jtp?type=node&node=3784687&i=0>>
> 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]<http://user/SendEmail.jtp?type=node&node=3784687&i=1>>
> 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
> >> >
> >> >
> >> > --
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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
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