Metadata-Version: 2.1
Name: equilibrator-assets
Version: 0.5.0
Summary: Generate cache assets from MetaNetX content.
Home-page: https://gitlab.com/elad.noor/equilibrator-assets
Download-URL: https://pypi.org/project/equilibrator-assets
Author: 
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Provides-Extra: deployment
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Elad Noor
Moritz E. Beber
Author-email: 
noor@imsb.biol.ethz.ch
morbeb@biosustain.dtu.dk
License: MIT License
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: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE
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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/)

Dependencies:
=============

* [OpenBabel](http://openbabel.org/wiki/Main_Page) - it seems that the `pip` package for `openbabel` is broken. On Ubuntu, it is recommended to use the package `python3-openbabel` which can be installed via `apt`. For Windows users, we recommend installing the package named `openbabel` from `conda-forge`.
* [*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()`.
