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]
</user/SendEmail.jtp?type=node&node=3786430&i=0>>
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
>> >
>> >
>> > --
>> > 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]
<http://user/SendEmail.jtp?type=node&node=3784687&i=2>
>> > 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]
<http://user/SendEmail.jtp?type=node&node=3784687&i=3>
>> 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] <http://user/SendEmail.jtp?type=node&node=3784687&i=4>
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]
</user/SendEmail.jtp?type=node&node=3786430&i=1>
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
<http://forums.openbabel.org/Automap-of-reactions-tp3783674p3786430.html>
Sent from the openbabel-devel mailing list archive
<http://forums.openbabel.org/openbabel-devel-f960321.html> 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
