Macs in Chemistry

Insanely Great Science

STK: A Python Toolkit for Supramolecular Assembly


I bookmarked this paper a while back but have only just had time to read it through, STK: A Python Toolkit for Supramolecular Assembly. STK is a tool for the automated assembly, molecular optimization and property calculation of supramolecular materials. It has a simple Python API and integration with third party computational codes.

The source code of the program can be found at and the detailed documentation is here.

Additional linking functional groups can be defined as SMARTS and STK can be extended by adding additional optimisation force-fields.


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