[Joelib-devel] Definition of a molecular graph and a new release

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

Hi Egon,
Hi all,

i've released a new JOELib version
http://sourceforge.net/projects/joelib/

with the following changes:

- Extended tutorial introducing formally molecular graphs.
   This is especially interesting for the Octet interface and
   the QSAR project.
http://www-ra.informatik.uni-tuebingen.de/software/joelib/tutorial/JOELibPrimer.html

- E/Z SMARTS matching and adding improved autodetection for 2D/3D 
structures if not using SMILES as input.

- Extensive PMD, JavaNCSS offline statistics, so on long term runs there 
are some non-functioanlity things to do ... just for improving the 
design and becoming more user friendly :-)
http://www-ra.informatik.uni-tuebingen.de/software/joelib/statistics.html

Kind regards, Joerg

-- 
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
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