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partridgejiang / Kekule.js

A Javascript cheminformatics toolkit.
http://partridgejiang.github.io/Kekule.js
MIT License
251 stars 62 forks source link

Partial charges on elements #315

Open cleblond opened 10 months ago

cleblond commented 10 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 10 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 10 months ago

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

partridgejiang commented 10 months ago

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

cleblond commented 10 months ago

Works and looks great! Thank you!