Optimizing a library of molecules

Hi guys,

Does anyone know how to optimize a library of molecules using avogadro? I’ve got about ~1000 molecules. Thanks.

And are there any scripts available to run the optimization?


If you want to perform geometry optimization using the methods in Avogadro, you should turn to Open Babel:

For example, my group uses Pybel to access Open Babel from Python

Thanks Geoff, will try it out.

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