[Wikipedia-l] SMILES
Neil Harris
usenet at tonal.clara.co.uk
Thu Apr 15 14:22:03 UTC 2004
I meant to say "adapted _as a render back-end_ for this".
The pipeline must be:
parse SMILES string -
generate graph of atoms and bonds (possibly as CML?) -
work out 2d/3d structure -
generate graphical depiction of structure -
render depiction to .PNG graphic (or to SVG as/when widely available?)
It looks like
http://www-ra.informatik.uni-tuebingen.de/software/joelib/introduction.html
might be the solution to several of these problems. It's GPL / LGPL
free/open-source software, reads SMILES, and can generate graphics and
do lots of other things.
See
http://www-ra.informatik.uni-tuebingen.de/software/joelib/screenshots/java.html
for some screenshots.
-- Neil
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