Package applying quantum algorithms to find locations of water molecules in a protein cavity.
You can use this notebook to get started with aquapointer.
Install the latest released version of Aquapointer via the command pip install aquapointer.
Alternatively, the development install can be done by setting the working directory to the top level of the repository and running pip install -e .
You can also run the setup command from the top level of the repository, where the setup.py file is found
python setup.py install
Finally, a Dockerfile is availble for running the automated script in a container.
See https://aquapointer.readthedocs.io/en/latest/ for the latest documentation!
The documentation can also be found in the docs folder. To install the documentation you need to install sphinx and install the development environment.
pip install sphinx
pip install -e .
To build an html version of the documentation, go to the docs directory and run the sphinx-build command, i.e.,
cd docs
sphinx-build -b html source build
Alternatively to the explicit sphinx-build command, you can use the Makefile shortcuts, such as make html.
Aquapointer is developed by Unitary Fund, PASQAL, and Qubit Pharmaceuticals. You are welcome to contribute to the project, open an issue or a pull request.
You can join the #aquapointer channel on the Unitary Fund Discord for community support.
Work on aquapointer is supported by Wellcome Leap as part of the Quantum for Bio Program (Q4Bio).
Aquapointer is released under GPL-3.0 license.