| Author: | Steven Bennett, Andrew Tarzia, Lukas Turcani |
|---|---|
| Documentation: | https://stko-docs.readthedocs.io |
Contains molecular optimizers and property calculators for use with stk, https://github.com/lukasturcani/stk.
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.
To get stko, you can install it with pip:
$ pip install stko
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
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.