Magnus Manske wrote:
I saw a nice command line utility which can
generate GIFs from
SMILES, a simple chemical markup language. Examples can be found here:
http://www.daylight.com/dayhtml/tests/test-smi2gif.html
Can anyone find out
* if this is PD/GPL
* how to integrate it into wikipedia (SMILES->GIF->PNG???)
I would really like to have that one.
Magnus
No, smi2gif appears to be proprietary closed-source software. Quote:
"The program is a combination of the Daylight SMILES, DEPICT, and DCGI
toolkits and the CEX gif-formatting utility."
On the other hand, _this_ Java-based project:
http://jmdraw.sourceforge.net/ _does_ appear to be what we want.
Quote: "The JMDraw/SMILESViewer project was started by Christoph
Steinbeck <http://www.ice.mpg.de/%7Estein> from the ChemoInformatics
group <http://www.ice.mpg.de/departments/ChemInf/> at the
Max-Planck-Institute of Chemical Ecology <http://www.ice.mpg.de> in
Jena. It is an Open Source project, the sources are published under
GNU Lesser General Public License, LGPL
<http://www.gnu.org/copyleft/lesser.html>. " Next question -- can it
be run on an entirely open-source infrastructure?
-- Neil
Also, the parser for
the open source project is the SSMILES subset language only.
A bit more Googling has now turned up:
This does seem to understand more than just the SSMILES subset of
SMILES, if my reading of the screenshot examples is right.
-- Neil