[Joelib-devel] SMARTS and aromaticity - part 2

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

Hi all,

the SMARTS bug for bridging root atoms (also in inner rings!) and then 
selecting sometimes two root atoms in the same ring (bug!) is fixed.

Changes were added to CVS also.
http://sourceforge.net/tracker/index.php?func=detail&aid=823931&group_id=39708&atid=425969

OELib/OpenBabel works here fine, because they use the primitive root 
atom picking which causes problems in inner rings. This should be fixed.

JOELib works with both cases, please see joelib.data.JOEAromaticTyper 
and 'root atom picking'-method.

By the way: the improved PDF writer in CVS writes also descriptor 
informations and can be used to visualize SMARTS if you have a little 
programming experience. In my opinion a very usefull tool. Every 
structure+descriptors starts at a new page.

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
--
Never mistake motion for action.
                          E. Hemingway