Jazzy
Project description
Introduction
Jazzy is an efficient computational tool for the calculation of hydration free energies and hydrogen-bond acceptor and donor strengths. A publication describing the implementation, fitting, and validation of Jazzy can be found at doi.org/10.1038/s41598-023-30089-x.
Features
Hydration free energies
Hydrogen-bond strengths
Visualisation functions (SVG)
Application programming interface
Command-line interface
Installation via PyPI
You can install Jazzy via pip from PyPI:
$ pip install jazzy
Installation via Poetry (for development)
Requirements to install Jazzy from the code repository:
First check that poetry is running (v1.4.1 at March 2023)
$ poetry --version
Poetry version v1.4.1
Create a virtual environment (via pyenv or conda) and activate it. Afterwards, clone the Jazzy project from GitHub and install it using poetry.
$ git clone git@github.com:AstraZeneca/jazzy.git
$ cd jazzy
$ poetry install
If you wish to replicate our parameter fitting (see data/optuna_fitting and optimisation), you need to install the specific version of optuna. At the time of the study, we used optuna==2.3.0. You can install that manually using pip or poetry.
$ poetry install --with optuna
$ pip freeze | grep optuna
optuna==2.3.0
Usage and Cookbook
Contributing
Jazzy is an open project in every shape and form, thus feedback on how to improve its documentation or functionalities is always welcome. To learn more, see the Contributor Guide.
License
Distributed under the terms of the Apache 2.0 license, Jazzy is free and open source software.
Issues
If you encounter any problems, please file an issue along with a detailed description.
Credits
This project was generated from @cjolowicz’s Hypermodern Python Cookiecutter template.
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