At 14:34 05/03/2006, Christoph Steinbeck wrote:
>I'm interested in rendering curly arrows in=20
>JChemPaint/Renderer2D, ideally in an automatic fashion.
>Obviously, drawing the arrows such that they do=20
>not overlap with other parts of the reaction/molecule(s) is the biggest=
>Generally, splines should be the concept to look=20
>for, when it comes to calculating the graph.
>Just wanted to know if anyone on the list can contribute some wisdom.
I don't think there are simple answers, mainly a=20
set of heuristics. These would include:
- atom a1 to/from a1-b1 bond
- bond a1-a2 to bond a2-a3
These are fairly similar to drawing valence angle=20
info - mainly need to avoid overlap. Other=20
movements are probably too difficult to=20
systematize. It highlights that JCP needs a=20
generic overlap routine for atoms, bonds and=20
ancillary information including labels, charges, electrons, and now arrows.
>Priv. Doz. Dr. Christoph Steinbeck (c.steinbeck@...)
>Head of the Research Group for Molecular Informatics
>Cologne University BioInformatics Center (http://almost.cubic.uni-koeln.de)
>Z=FClpicher Str. 47, 50674 Cologne
>Tel: +49(0)221-470-7426 Fax: +49 (0) 221-470-7786
>What is man but that lofty spirit - that sense of enterprise.
>... Kirk, "I, Mudd," stardate 4513.3..
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