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Light adapter classes around Open Babel, RDKit, and ChemAxon for the functionality needed in eQulibrator.

Project description

Current PyPI Version Supported Python Versions Apache Software License Version 2.0 Code Style Black

Light adapter classes around Open Babel, RDKit, and ChemAxon for the functionality needed in eQulibrator.

Install

Please note that while equilibrator-cheminfo as a pure Python package is operating system independent, the same is not true for the cheminformatics backends Open Babel, RDkit, or ChemAxon. While both Open Babel and RDKit nowadays provide Python wheels, we do not test them on all platforms.

RDKit

pip install equilibrator-cheminfo[rdkit]

or

Open Babel

pip install equilibrator-cheminfo[openbabel]

ChemAxon

If you wish to use ChemAxon, you need to install the software, acquire a license, and set the environment variable CHEMAXON_HOME.

pip install equilibrator-cheminfo[chemaxon]

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