Jean-Marc Nuzillard wrote:
> I am interested in 2D structure diagram generation from atom connectivity,
> as a part of LSD project (www.univ-reims.fr/LSD) for NMR-constrainted
> structure generation
> of small organic molecules.
>
> I have seen in previous posts to this mailing list that
> pybel.readstring("smi", "CCO").draw() would do the job for ethanol.
>
> My questions are:
> Which is the algorithms that works beyind the scenes? depict?
The ab-initio 2D coordinates are generated by the MCDL algorithm by Trepalin
and Gakh.
> Which is the legal status of the algorithm?
> I mean, is it free or is some kind of licence required?
>From the OpenBabel file mcdlutil.c:
Copyright (C) 2007,2008 by Sergei V. Trepalin
sergey_trepa...@chemical-block.com
Copyright (C) 2007,2008 by Andrei Gakh andrei.g...@nnsa.doe.gov
This file is part of the Open Babel project.
For more information, see <http://openbabel.sourceforge.net/>
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
> In which language is the algorithm written?
C++, but I believe the original was written in Java, and is probably still
available in that form.
You might also find this instructive:
http://baoilleach.blogspot.com/2008/05/cheminformatics-toolkit-face-off.html
I don't know if Noel included a later arrival that received good reviews:
http://opensource.scitouch.net/indigo/dingo
Craig
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