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

[E.L. W. <eg...@us...>]

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On Thursday 19 February 2004 12:17, Joerg K. Wegner wrote:
> 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=3D39708

(Jmol with a lower case m... :)

What I would love to see, is a JOELib plugin for Jmol... I'm not sure what =
the=20
main funtion of JOELib is (descriptor calculation, I guess...), but it is=20
relatively easy to put that into a Jmol plugin... but, second uncertainty..=
=2E=20
I'm not sure what the best way would be to interact with JOELib...=20

In other words, what would be most interesting for Jmol to depict?

Anyway, I'm seeing a plugin that would calculate the JOELib descriptors for=
=20
the shown structure... more ideas? Have a look at=20
http://cdk.sf.net/plugins.html to see what the plugins are about...

> 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.=20

Sure. I have your two recent articles on my desk, but have not found time y=
et=20
to read them...

BTW, CDK already provides MCSS code... why not use that? It has the best=20
algorithm available at this moment... unless you're interesting in finding =
a=20
better one...

> 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 ...

Yes, please do keep up... where gaining momentum every month...=20

Egon

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eg...@sc...
PhD on Molecular Representation in Chemometrics
Nijmegen University
http://www.cac.sci.kun.nl/people/egonw/
GPG: 1024D/D6336BA6

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