Graph (cyclic kind, not pretty picture kind) rendering algorithm?
Andrew Dalke
dalke at acm.org
Mon Feb 12 21:26:00 EST 2001
s713221 at student.gu.edu.au wrote:
>I don't know of any, but I'd be interested if anyone else could direct
>us to one, I need exactly this for a chem editor I'm building at the
>moment.
>
>Joal Heagney/AncientHart
Having been involved in several of these discussions,
don't use that approach. There is a lot of chemistry
involved in making a chemical layout algorithm look
correct.
Your best bet is to look at how JMDraw
http://vanilla.ice.mpg.de/~stein/projects/SmilesViewer/
or JChemPaint
http://jchempaint.sourceforge.net/
do their layout. The latter is LGPL'ed. There isn't
much other publically available source code to look
at for development of new layout algorithms.
Even they won't be exactly what a chemist wants, because
chemists disagree with what they expect. Eg, many
companies have guidelines on how different families
of compounds should be laid out, so the only real
solution involves a lot of substructure matching against
a set of templates. Or you hire someone to draw
every molecule, which is done!
Andrew
dalke at acm.org
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