lukasturcani / Stk
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:author: Lukas Turcani :Documentation: https://stk.readthedocs.io
.. figure:: docs/source/figures/stk.png
.. image:: https://github.com/lukasturcani/stk/workflows/tests/badge.svg?branch=master :target: https://github.com/lukasturcani/stk/actions?query=branch%3Amaster
.. image:: https://readthedocs.org/projects/stk/badge/?version=latest :target: https://stk.readthedocs.io
Overview
stk
is a Python library which allows construction and
manipulation of complex molecules, as well as automatic
molecular design, and the creation of molecular, and molecular property,
databases.
Installation
To get stk
, you can install it with pip::
$ pip install stk
Make sure you also install rdkit, which is a dependency::
$ conda install -c rdkit rdkit=2020
If you would like to get updated when a new release of stk
comes
out, which happens pretty regularly, click on the watch
button on
the top right corner of the GitHub page. Then select Releases only
from the dropdown menu.
You can see the latest releases here:
https://github.com/lukasturcani/stk/releases
There will be a corresponding release on pip
for each release
on GitHub, and you can update your stk
with::
$ pip install stk --upgrade
How To Cite
If you use stk
please cite
https://github.com/lukasturcani/stk
and
https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.25377
Publications
about stk
-
stk: A Python Toolkit for Supramolecular Assembly
_ | chemrxiv__
__ https://chemrxiv.org/articles/STK_A_Python_Toolkit_for_Supramolecular_Assembly/6127826
.. _stk: A Python Toolkit for Supramolecular Assembly
: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.25377
using stk
-
An Evolutionary Algorithm for the Discovery of Porous Organic Cages
_ | chemrxiv__
__ https://chemrxiv.org/articles/An_Evolutionary_Algorithm_for_the_Discovery_of_Porous_Organic_Cages/6954557
.. _An Evolutionary Algorithm for the Discovery of Porous Organic Cages
: https://pubs.rsc.org/en/content/articlelanding/2018/sc/c8sc03560a#!divAbstract
-
Machine Learning for Organic Cage Property Prediction
_ | chemrxiv__
__ https://chemrxiv.org/articles/Machine_Learning_for_Organic_Cage_Property_Prediction/6995018
.. _Machine Learning for Organic Cage Property Prediction
: https://pubs.acs.org/doi/10.1021/acs.chemmater.8b03572
-
A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers
_ | chemrxiv__
__ https://chemrxiv.org/articles/A_High-Throughput_Screening_Approach_for_the_Optoelectronic_Properties_of_Conjugated_Polymers/6181841
.. _A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers
: https://pubs.acs.org/doi/abs/10.1021/acs.jcim.8b00256
-
Computationally-Inspired Discovery of an Unsymmetrical Porous Organic Cage
_ | chemrxiv__
__ https://chemrxiv.org/articles/Computationally-Inspired_Discovery_of_an_Unsymmetrical_Porous_Organic_Cage/6863684
.. _Computationally-Inspired Discovery of an Unsymmetrical Porous Organic Cage
: https://pubs.rsc.org/en/content/articlelanding/2018/nr/c8nr06868b#!divAbstract
-
Maximising the Hydrogen Evolution Activity in Organic Photocatalysts by co-Polymerisation
_
.. _Maximising the Hydrogen Evolution Activity in Organic Photocatalysts by co-Polymerisation
: https://pubs.rsc.org/en/Content/ArticleLanding/TA/2018/C8TA04186E#!divAbstract
Acknowledgements
I began developing this code when I was working in the Jelfs group, http://www.jelfs-group.org/, whose members often provide me with very valuable feedback, which I gratefully acknowledge.