# Optimizing a library of molecules

**URL:** <https://discuss.avogadro.cc/t/optimizing-a-library-of-molecules/2580>\
**Category:** General Discussion\
**Created:** [December 21, 2017, 3:48am UTC](https://discuss.avogadro.cc/t/optimizing-a-library-of-molecules/2580 "2017-12-21T03:48:45Z")\
**Posts on this page:** 4\
**Page:** 1

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**Author:** ![Chatchakorn\_Eurtivon](https://discuss.avogadro.cc/letter_avatar_proxy/v4/letter/c/90db22/32.png) [@Chatchakorn\_Eurtivon](https://discuss.avogadro.cc/u/Chatchakorn_Eurtivon)\
**Post date:** [December 21, 2017, 3:48am UTC](https://discuss.avogadro.cc/t/optimizing-a-library-of-molecules/2580/1 "2017-12-21T03:48:45Z")

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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?

Chatchakorn

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**Author:** ![ghutchis](https://discuss.avogadro.cc/user_avatar/discuss.avogadro.cc/ghutchis/32/456_2.png) [@ghutchis](https://discuss.avogadro.cc/u/ghutchis)\
**Post date:** [December 21, 2017, 6:14pm UTC](https://discuss.avogadro.cc/t/optimizing-a-library-of-molecules/2580/2 "2017-12-21T18:14:54Z")

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If you want to perform geometry optimization using the methods in Avogadro, you should turn to Open Babel:  
[http://openbabel.org/](http://openbabel.org/)

For example, my group uses Pybel to access Open Babel from Python  
[https://openbabel.org/docs/dev/UseTheLibrary/Python\_Pybel.html](https://openbabel.org/docs/dev/UseTheLibrary/Python_Pybel.html)

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**Author:** ![Chatchakorn\_Eurtivon](https://discuss.avogadro.cc/letter_avatar_proxy/v4/letter/c/90db22/32.png) [@Chatchakorn\_Eurtivon](https://discuss.avogadro.cc/u/Chatchakorn_Eurtivon)\
**Post date:** [December 23, 2017, 5:03am UTC](https://discuss.avogadro.cc/t/optimizing-a-library-of-molecules/2580/3 "2017-12-23T05:03:17Z")

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Thanks Geoff, will try it out.

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<div class="post-metadata">

**Author:** ![ghutchis](https://discuss.avogadro.cc/user_avatar/discuss.avogadro.cc/ghutchis/32/456_2.png) [@ghutchis](https://discuss.avogadro.cc/u/ghutchis)\
**Post date:** [December 28, 2017, 9:42pm UTC](https://discuss.avogadro.cc/t/optimizing-a-library-of-molecules/2580/4 "2017-12-28T21:42:11Z")

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A post was split to a new topic: [Electrostatic potential](https://discuss.avogadro.cc/t/electrostatic-potential/2583)