- maintainers
- documentation
- discord
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:
$ 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
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
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.