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Patch/delocalisedbonds #403

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merged 4 commits into from Dec 29, 2017
Merged

Patch/delocalisedbonds #403

merged 4 commits into from Dec 29, 2017

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johnmay
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@johnmay johnmay commented Dec 29, 2017

Better depiction of aromatic bonds that have a undefined bond order. Kekule structures are preferred by IUPAC, but when a structure has no valid kekule form it is useful to depict them as delocalised. I will add pretty rendering for small rings (e.g. use a circle) in future but the most generally applicable method is to show a dashed bond to the side - we can't put circles in the macrocycle of porphyrin for example.

Kekule rendering:

image

When not kekulize or the 'force delocalised rendering' is set:

image

@@ -220,13 +220,35 @@ public void alwaysDisplayCharges() {

a1.setPoint2d(new Point2d(0, 0));
a2.setPoint2d(new Point2d(0.5, -0.5));
a2.setPoint2d(new Point2d(1, 0));
a3.setPoint2d(new Point2d(1, 0));
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bug fix :)

@egonw egonw merged commit dd8823a into master Dec 29, 2017
@johnmay johnmay deleted the patch/delocalisedbonds branch March 18, 2018 20:32
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2 participants