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OpenChemistry / avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
https://two.avogadro.cc/
BSD 3-Clause "New" or "Revised" License
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Support for higher order bonds #1606

Open matterhorn103 opened 7 months ago

matterhorn103 commented 7 months ago

Currently Avogadro supports creating and displaying single, double, and triple bonds. It would be nice to extend this to higher bond orders – up to 6/sextuple is known – to permit visualization and preparation of images of transition metal complexes containing quadruple+ bonds.

Given their relatively infrequent occurrence it makes little sense to have bonds cycle through them when clicked with the Draw Tool, so that should be kept as is. But it would be useful if they were available via the bond order drop-down in the Draw pane. And it would also be good if they would be displayed when read from a cjson file.

avo-bot commented 7 months ago

This issue has been mentioned on Avogadro Discussion. There might be relevant details there:

https://discuss.avogadro.cc/t/handling-of-bond-order/5268/1