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partridgejiang / Kekule.js

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

question on 3d structure #117

Closed sylvaincordiere closed 5 years ago

sylvaincordiere commented 5 years ago

Hi partridgejiang I discover kekele.js today and I find it amazing specially the 3d structure generator. I just want to know what algorithm do you use to generate the 3D structure ? Thanks

partridgejiang commented 5 years ago

Hi @sylvaincordiere, actually, the 3D structure calculation is not performed by Kekule.js itself, but with the OpenBabel, a famous chemoinformatics toolkit written in C++. With the help of Emscripten, the lib was compiled into JavaScript. Kekule.js provides a adapter for the compiled OpenBabel lib, thus in the 3D generator demo, all MM calculations can be done totally in the browser environment.