:maintainers:
andrewtarzia <https://github.com/andrewtarzia/>
,
lukasturcani <https://github.com/lukasturcani/>
:documentation: https://stko-docs.readthedocs.io
:discord: https://discord.gg/zbCUzuxe2B
.. figure:: docs/source/_static/stko.png
.. image:: https://readthedocs.org/projects/stko-docs/badge/?version=latest :target: https://stko-docs.readthedocs.io/en/latest/?badge=latest :alt: Documentation Status
stko
is a Python library which allows for the optimisation and
property calculation of molecules constructed using the library
stk
https://github.com/lukasturcani/stk. There is a Discord server
for stk
, which can be joined through https://discord.gg/zbCUzuxe2B.
To get stko
, you can install it with pip:
.. code-block:: bash
pip install stko
Some optional dependencies are only available through conda:
.. code-block:: bash
mamba install openff-toolkit openmm openmmtools
mamba install xtb
mamba install openbabel
mamba install mdanalysis
We are constantly trying to add examples to the examples/
directory
and maintain examples in the doc strings of Calculator
and
Optimizer
classes.
examples/basic_examples.py
highlights basic optimisation with
rdkit
, openbabel
and xtb
(if you have xtb
available).
If you have any questions or find problems with the code, please submit an issue.
If you wish to add your own code to this repository, please send us a
Pull Request. Please maintain the testing and style that is used
throughout `stko
.
If you use stko
please cite
https://github.com/JelfsMaterialsGroup/stko
We developed this code when working in the Jelfs group, http://www.jelfs-group.org/, whose members often provide very valuable feedback, which we gratefully acknowledge.