Light adapter classes around Open Babel, RDKit, and ChemAxon for the functionality needed in eQulibrator.
Project description
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]Copyright
Copyright © 2021, Moritz E. Beber.
Free software distributed under the Apache Software License 2.0.
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