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