Skip to main content

Jazzy

Project description

Jazzy

PyPI Status Python Version License

Read the documentation at https://jazzy.readthedocs.io/ Tests Codecov

pre-commit Black

Full Author List

  • Eike Caldeweyher

  • Gian Marco Ghiandoni

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.

If you are using Jazzy in your research, please remember to cite our publication as:
Ghiandoni, G.M., Caldeweyher, E. Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules. Sci Rep 13, 4143 (2023)

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

Please see the Usage and Cookbook sections for details.

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.

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

jazzy-0.0.14.tar.gz (21.9 kB view details)

Uploaded Source

Built Distribution

jazzy-0.0.14-py3-none-any.whl (23.1 kB view details)

Uploaded Python 3

File details

Details for the file jazzy-0.0.14.tar.gz.

File metadata

  • Download URL: jazzy-0.0.14.tar.gz
  • Upload date:
  • Size: 21.9 kB
  • Tags: Source
  • Uploaded using Trusted Publishing? No
  • Uploaded via: poetry/1.4.0 CPython/3.8.5 Linux/4.14.336-257.568.amzn2.x86_64

File hashes

Hashes for jazzy-0.0.14.tar.gz
Algorithm Hash digest
SHA256 73a9b7a9f1f4f0ced366f383bf1f62bfdea9c0150954e300531ed355690d43f2
MD5 2e471a49f84924fe78b0fa3a549a4257
BLAKE2b-256 e46cbb0993782451e5883aa52a750cd33b97e248c770b313f7878a3c8ebcde81

See more details on using hashes here.

File details

Details for the file jazzy-0.0.14-py3-none-any.whl.

File metadata

  • Download URL: jazzy-0.0.14-py3-none-any.whl
  • Upload date:
  • Size: 23.1 kB
  • Tags: Python 3
  • Uploaded using Trusted Publishing? No
  • Uploaded via: poetry/1.4.0 CPython/3.8.5 Linux/4.14.336-257.568.amzn2.x86_64

File hashes

Hashes for jazzy-0.0.14-py3-none-any.whl
Algorithm Hash digest
SHA256 eb070f94b90ef0cd944d72ff9bd4c2941846964267562f09736a1c9c291f3493
MD5 81a322a15be14ff25607a69d0a903638
BLAKE2b-256 277a6b709a1b7969032f72ec4a691c2a3c47a37de156b6204bae6473eb4ad832

See more details on using hashes here.

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page