equilibrator-assets 0.5.0

Generate cache assets from MetaNetX content.

Elad Noor Moritz E. Beber Author-email: [e-mail] [e-mail] 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 Requires-Dist: click Requires-Dist: click-log Requires-Dist: importlib-resources Requires-Dist: numpy Requires-Dist: pandas Requires-Dist: periodictable Requires-Dist: python-dateutil Requires-Dist: requests Requires-Dist: equilibrator-api~=0.5.0 Requires-Dist: equilibrator-cache~=0.5.2 Requires-Dist: openbabel-wheel>=3.1.1.18 Provides-Extra: test Requires-Dist: pytest; extra == “test” Requires-Dist: pytest-cov; extra == “test” Requires-Dist: pytest-raises; extra == “test” Requires-Dist: pytest-allclose; extra == “test” 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” Provides-Extra: deployment Requires-Dist: build; extra == “deployment” Requires-Dist: pip-tools; extra == “deployment” Requires-Dist: click; extra == “deployment” Requires-Dist: click-log; extra == “deployment” Requires-Dist: python-dateutil; extra == “deployment” Requires-Dist: requests; extra == “deployment”

eQuilibrator Assets

[](https://gitlab.com/equilibrator/equilibrator-assets) [](https://codecov.io/gl/equilibrator/equilibrator-assets) [](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().