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

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

Hi Andi,

in english please !!!

1. SMARTS matching
> http://www.informatik.uni-freiburg.de/~maunza/screenshot.jpeg 
> SMILES ist "OC1C(O)C(CO)OC1N2C=CC(=N)NC2=O"
> SMARTS ist "O=O=c:n:c:c:c:n-C-O-C-C-C-O"
You can at least formulate an aromatic tautomeric form, so i'm not sure, 
too. But it looks o.k. for me, other opinions from users ?
JOELib counts also electrons for SMARTS matching, see aromaticity typer 
and text definition aromatic.txt

2. Can i switch of implicite hydrogens in 2D rendering ?
No, not at the moment.
You can add a support request to the JOELib tracking system for that.
This requires an additional property in the RenderingModel, something like:
joelib.gui.render.Renderer2DModel.showImpliciteHydrogens=false
analogue to the other properties in joelib.properties.

Not a big deal, but i've less time at the moment and it seems not to get 
better the next weeks. So any developers are really welcome.

3. Show aromatic rings as ring.
Yes, switch
joelib.gui.render.Renderer2DModel.useKekuleStructure=true
to
joelib.gui.render.Renderer2DModel.useKekuleStructure=false

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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