aquapointer

Package applying quantum algorithms to find locations of water molecules in a protein cavity.

Getting started

You can use this notebook to get started with aquapointer.

Installing 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.

Documentation

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.

Contributing

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.

Funding

Work on aquapointer is supported by Wellcome Leap as part of the Quantum for Bio Program (Q4Bio).

License

Aquapointer is released under GPL-3.0 license.