Package applying quantum algorithms to find locations of water molecules in a protein cavity.
You can use this notebook to get started with aquapointer.
From the top level of the repository, where the setup.py file is found, just run
python setup.py install
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.