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lukasturcani, andrewtarzia





stk is a Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design, and the creation of molecular, and molecular property, databases. The documentation of stk is available on and the project’s Discord server can be joined through


To get stk, you can install it with pip:

pip install stk

If you would like to get updated when a new release of stk comes out, which happens pretty regularly, click on the watch button on the top right corner of the GitHub page. Then select Releases only from the dropdown menu.

You can see the latest releases here:

There will be a corresponding release on pip for each release on GitHub, and you can update your stk with:

pip install stk --upgrade

Developer Setup

  1. Install just.

  2. In a new virtual environment run:

just dev
  1. Setup the MongoDB container (make sure docker is installed):

just mongo
  1. Run code checks:

just check

How To Cite

If you use stk please cite



about stk

using stk


I began developing this code when I was working in the Jelfs group,, whose members often provide me with very valuable feedback, which I gratefully acknowledge.

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