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, analyzing and
automatic design of molecules, including a genetic algorithm. For more
information, the documentation can be found at
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
installing any libraries it requires.
stkfrom 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
stkshould be installed, you can delete the downloaded and extracted folders.
rdkit all dependcies of
stk are listed in
rdkit cannot be installed via pip so it is
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
rdkit is https://github.com/rdkit/rdkit.
- A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers | chemrxiv