STK provides tools for constructing a variety of molecular structures, including organic and metal-organic cages, covalent organic frameworks, polymers and metal complexes, to name a few. While additional molecular structures are always being added, STK provides tools which allow users to easily specify new kinds of molecular structures, no matter how simple or complex, in case something they want to build is not built-in. STK also makes it easy to specify which isomer of a given structure should be built.
Lukas Turcani, Andrew Tarzia, Filip T. Szczypiński, and Kim E. Jelfs , "stk: An extendable Python framework for automated molecular and supramolecular structure assembly and discovery", J. Chem. Phys. 154, 214102 (2021) https://doi.org/10.1063/5.0049708
Python, Library, Machine Learning, Molecular Design,
Curator: eowre