Author: | Lukas Turcani |
---|
Requires Python 3.6.
This code was developed while doing my PhD in the Jelfs group, http://www.jelfs-group.org/.
stk
is a Python library for building, manipulating, optimizing and
designing molecules. For more information, the documentation can be found at
https://lukasturcani.github.io/stk/docs/build/html.
There are two ways to install stk
. The first is easier, using
pip. The second involves downloading the source code form GitHub. Using
GitHub is the best way to get the most up-to-date code.
In both cases rdkit
needs to be installed, see installing rdkit.
In the terminal run
pip install stk
Installation is simple and has two parts. First, installing stk
, second,
installing any libraries it requires.
- Download
stk
from GitHub by clicking on the green "Clone or download" button and then on "Download ZIP". - Extract the downloaded zip file.
- Using the terminal, go into the extracted directory and run:
python setup.py install
stk
should be installed, you can delete the downloaded and extracted folders.
Apart from rdkit
all dependcies of stk
are listed in
requirements.txt
. rdkit
cannot be installed via pip so it is
listed separately.
See installing rdkit.
All other requirements can be installed with pip.
pip install -r requirements.txt
The simplest way to get rdkit
is to use the Anaconda distribution of
Python, which can be found on https://www.anaconda.com/download/. It
comes with a lot of scientific libraries already installed and the
conda package manager.
After installing Anaconda run
conda install -c rdkit rdkit
If you do not want to use Anaconda, the best place to look for advice
on installing rdkit
is https://github.com/rdkit/rdkit.
https://chemrxiv.org/articles/STK_A_Python_Toolkit_for_Supramolecular_Assembly/6127826