Jazzy is an efficient computational tool for the calculation of hydration free energies and hydrogen-bond acceptor and donor strengths.
Hydration free energies
Visualisation functions (SVG)
Application programming interface
click==7.1.2 # Composable command line interface toolkit kallisto==1.0.7 # Atomic and molecular featurizer numpy==1.21.1 # NumPy array computing package rdkit-pypi<=2021.9.4 # Chemoinformatics toolkit
$ pip install jazzy
Installation from Source
Requirements to install Jazzy from sources:
First check that
poetry is running correctly (v1.0.10 at the time of writing)
$ poetry --version Poetry version 1.0.10
Create a virtual environment (via
conda) and activate it. Afterwards, clone the Jazzy project from GitHub and install it using
$ git clone email@example.com:AstraZeneca/jazzy.git $ cd jazzy $ poetry install
Usage and Cookbook
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.
Distributed under the terms of the Apache 2.0 license, Jazzy is free and open source software.
If you encounter any problems, please file an issue along with a detailed description.