Re: [Joelib-devel] MolConnZ, import and batch files under windows

[Joerg K. W. <we...@in...>]

Hi,

sorry EGON ! I was focused on the technical question.
Would be great !!! I've also some time ago also used the commercial 
Marvin as interface for testing purpose, but never really needed this 
functionality, because i used other tools.

If you have an actual JMol package, which uses the JOELib import/export 
from GUI i will be glad to add this as optional package to the file 
downloads, additional to Ghemical, Weka and the Software design libraries.
http://sourceforge.net/project/showfiles.php?group_id=39708

If such things are already available i can add a short description to 
the XML DocBook tutorial or you can add it and your name as author ... 
as you like. In fact im using SGML not XML, ...

But this does not change my time priorities, so i would be really happy 
to add any interfaces, but i'm not able to maintain they actively, 
because my actual focus lies on our interal JCompChem cheminformatics 
library with data mining and maximum common substructure search 
algoritms. These things are really alpha, because the packages are 
refactored yet, because we have found some blind alleys, which restricts 
further algorithm development, so ... in progress. Eventually these 
things will be publicly available in the future, too ... as part of 
JOELib ... and after (hopefully) publishing some nice combinations ...

Regards, Joerg

P.S.: This reminds me to update the CDK installation instruction ... and 
add some more instructions to the tutorial ... my actual deprecated CDK 
version has some problems in 2D layout ...




E.L. Willighagen wrote:
> -----BEGIN PGP SIGNED MESSAGE-----
> Hash: SHA1
> 
> On Thursday 19 February 2004 10:12, Joerg K. Wegner wrote:
> 
>>>1) thank you for your immediate response. I can wait till I can see the
>>>atom symbols in 3D (i feel it is very much required for chemist to
>>>understand the molecule in 3D view)
>>>I will try the 2D technique suggested by you.
>>
>>I agree, but it the priority is still very low for me :-)
> 
> 
> Hi karthikeyan,
> 
> Jmol (jmol.sf.net) is an excellent 3D viewer which can label atoms by element 
> and by number ... it's not based on Java3D and has excellent performance. It 
> shares at least the CML formats with JOELib, so it should interoperate 
> without much trouble....
> 
> Joerg, have you considered distributing Jmol with JOELib? It's not based on 
> Java3D (a plus or minus, does not really matter), but is still actively 
> developed...
> 
> Egon
> 
> - -- 
> eg...@sc...
> PhD on Molecular Representation in Chemometrics
> Nijmegen University
> http://www.cac.sci.kun.nl/people/egonw/
> GPG: 1024D/D6336BA6
> 
> -----BEGIN PGP SIGNATURE-----
> Version: GnuPG v1.0.7 (SunOS)
> 
> iD8DBQFANIfsd9R8I9Yza6YRAraNAJ9xOo/cuB4vQOTiBj3h+Zp0Ydd8bgCguaEG
> aVqzT18LxiE2FWxRQ/E136M=
> =21oG
> -----END PGP SIGNATURE-----
> 
> 


-- 
Dipl. Chem. Joerg K. Wegner
Center of Bioinformatics Tuebingen (ZBIT)
Department of Computer Architecture
Univ. Tuebingen, Sand 1, D-72076 Tuebingen, Germany
Phone: (+49/0) 7071 29 78970
Fax: (+49/0) 7071 29 5091
E-Mail: mailto:we...@in...
WWW:    http://www-ra.informatik.uni-tuebingen.de
--
Never mistake motion for action.
                          E. Hemingway