Metadata-Version: 2.1
Name: equilibrator-assets
Version: 0.6.0
Summary: Generate cache assets from MetaNetX content.
Author-email: Elad Noor <elad.noor@weizmann.ac.il>, "Moritz E. Beber" <midnighter@posteo.net>
License: MIT License
Project-URL: repository, https://gitlab.com/equilibrator/equilibrator-assets/
Project-URL: documentation, https://equilibrator.readthedocs.io/en/latest/
Keywords: component contribution,Gibbs energy,biochemical reaction,eQuilibrator
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: click
Requires-Dist: click-log
Requires-Dist: numpy
Requires-Dist: periodictable
Requires-Dist: python-dateutil
Requires-Dist: requests
Requires-Dist: equilibrator-api ~=0.6.0
Requires-Dist: equilibrator-cache ~=0.6.0
Requires-Dist: openbabel-wheel >=3.1.1.19
Provides-Extra: deployment
Requires-Dist: click ; extra == 'deployment'
Requires-Dist: click-log ; extra == 'deployment'
Requires-Dist: python-dateutil ; extra == 'deployment'
Requires-Dist: requests ; extra == 'deployment'
Requires-Dist: tqdm ; extra == 'deployment'
Provides-Extra: development
Requires-Dist: black ; extra == 'development'
Requires-Dist: isort ; extra == 'development'
Requires-Dist: flake8 ; extra == 'development'
Requires-Dist: safety ; extra == 'development'
Requires-Dist: tox ; extra == 'development'
Requires-Dist: twine ; extra == 'development'
Requires-Dist: jupyter ; extra == 'development'
Requires-Dist: jupyterlab ; extra == 'development'
Provides-Extra: test
Requires-Dist: pytest ; extra == 'test'
Requires-Dist: pytest-cov ; extra == 'test'
Requires-Dist: pytest-raises ; extra == 'test'

eQuilibrator Assets
===================

[![pipeline status](https://gitlab.com/equilibrator/equilibrator-assets/badges/master/pipeline.svg)](https://gitlab.com/equilibrator/equilibrator-assets)
[![codecov](https://codecov.io/gl/equilibrator/equilibrator-assets/branch/master/graph/badge.svg)](https://codecov.io/gl/equilibrator/equilibrator-assets)
[![Join the chat at https://gitter.im/equilibrator-devs/equilibrator-api](https://badges.gitter.im/Join%20Chat.svg)](https://gitter.im/equilibrator-devs/equilibrator-api?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge)

A database application for caching data used by eQuilibrator and related projects.
Stored data includes compound names, structures, protonation state information,
reaction and enzyme info, and cross-references to other databases.
The majority of compounds stored in equilibrator-assets are cross-referenced
using
[InChIKey](https://en.wikipedia.org/wiki/International_Chemical_Identifier#InChIKey).

Supported Chemical Databases:
=============================

* [MetaNetX](https://www.metanetx.org/)
* [KEGG](https://www.kegg.jp/)
* [ChEBI](https://www.ebi.ac.uk/chebi/)

External dependencies:
======================

* [*Marvin* (by ChemAxon)](https://chemaxon.com/products/marvin) - get a license and install it on your system. Make sure that the command `cxcalc` is in the shell PATH as it is called directly using `subprocess.run()`.
