| maintainers: | stevenkbennett, lukasturcani, andrewtarzia |
|---|---|
| documentation: | https://stko-docs.readthedocs.io |
| discord: | https://discord.gg/zbCUzuxe2B |
Overview
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.
Installation
To get stko, you can install it with pip:
$ pip install stko
You can also install xtb, which is an optional dependency:
$ conda install -c conda-forge xtb
You can also install openbabel, which is an optional dependency:
$ conda install -c conda-forge openbabel
You can also install MDAnalysis, which is an optional dependency:
$ conda install -c mdanalysis
Examples
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).
How To Contribute
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.
How To Cite
If you use stko please cite
https://github.com/JelfsMaterialsGroup/stko
Acknowledgements
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.