An example of caffeine molecule with vibrational data

OpenChemistry / chemicaljson

Development of the Chemical JSON data representation

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An example of caffeine molecule with vibrational data #2

Closed cryos closed 7 years ago

cryos commented 8 years ago

This was used to provide vibrational data to the web application we developed last year using D3 and 3DMol.js.

cryos commented 8 years ago

This may be a little large, I can find some smaller examples later. It was actually written by the Avogadro 2 IO code after reading an NWChem JSON file.

ghutchis commented 7 years ago

Can this get merged? For various reasons, we need more examples and/or a more concrete spec. Thanks.

cryos commented 7 years ago

Sure.