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chemlab - the python chemistry package you were waiting for

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chemlab is not being maintained anymore, if you would like to adopt chemlab, send an email @gabrielelanaro!


chemlab is a python library and a set of utilities built to ease the life of the computational chemist. It takes inspiration from other python scientific library such as numpy, scipy and matplotlib, and aims to bring a consistent and simple API by following the python guidelines.

Computational and theoretical chemistry is a huge field, and providing a program that encompasses all aspect of it is an impossible task. The spirit of chemlab is to provide a common ground from where you can build specific programs. For this reason it includes an easily extendable molecular viewer and flexible field-independent data structures.

chemlab is looking for contributors, it includes a good documentation and has an easy structure to get in. Feel free to send me anything that you may do with chemlab, from supporting a new file format to writing a new graphic renderer, even if you don'think it's perfect. Send me an email or write an issue on the github page.


TIP: more updated instructions are located in the docs:

The easiest way to install chemlab is to use the Anaconda python distribution from the following link.

Then you can run the following command:

conda install -c chemlab


Refer to the documentation link at the beginning of this file.

Bug Reports

Go to or send an email to


chemlab is released under the GNU GPL3 or GNU LGPL license if the PyQt parts are omitted (such as and chemlab.mviewer packages) and the chemlab.core.crystal package is omitted as well. See lgpl.txt and gpl.txt files attached.