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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

kekulization? #42

Open rmrmg opened 6 years ago

rmrmg commented 6 years ago

Is it possible to kekulize structure with kekule? I want import structure (from e.g. molfile) with aromatic bond and export it as a conjugated single-double bonds. Or do you know any js-lib (which can work in web-browser enviroment) which can do this?

partridgejiang commented 6 years ago

Currently this function is not available in Kekule.js. It seems that it is not too difficult to implement. I'll investigate into it soon.