Re: [Joelib-help] Darstellung / Fehler in SMARTS-Matching (?)]

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

Hi Andreas,

> having discussed this with my collegue it occurs to us as a misunderstanding:
> We didn't want to argue if this were two aromatic rings or not, but merely if the
> two marked *edges* are falsely marked, i.e. if it is incorrect to mark edges as 
> match just because the neighbouring atoms match.
Oh yes, you're right.
Problem occurs in joelib.gui.render.Render2D: line 305

So, only atom are added to the rendering engine and it draws then bonds 
to all neighbour atoms.
So, we need to add also the bonds obtained from the SMARTS matching or 
more exact the bonds between all atoms ONLY in the SMARTS matching and 
its correct order !

So this is a bug, not a feature.

As said, i've less time, but i will add a bug report to the tracking 
system (here is the tracking ID):
https://sourceforge.net/tracker/?func=detail&atid=425969&aid=973996&group_id=39708

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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