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partridgejiang / Kekule.js

A Javascript cheminformatics toolkit.
http://partridgejiang.github.io/Kekule.js
MIT License
247 stars 61 forks source link

Partial charges on elements #315

Open cleblond opened 6 months ago

cleblond commented 6 months ago

Hi, Is it possible to apply partial charges on atoms in composer? For example in transition states you would use δ+ or δ-. Thank you. Carl

partridgejiang commented 6 months ago

Precise partial charge is actually supported (e.g. 0.5+, 0.3-) but δ+/δ- is not. I'll try to add this feature soon. Currently, you may use the text tool to add non-semantic δ+ or δ- label, :).

cleblond commented 6 months ago

Yes, I was able to use the text tool. Thank you!

partridgejiang commented 6 months ago

Now the semantic δ+/δ- can be input by the charge tool in editor, please check the latest dist, :).

cleblond commented 6 months ago

Works and looks great! Thank you!