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 https://github.com/lukasturcani/stk 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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