This package is a fully python based implementation of the model COSMO-RS, supporting multiple segment descriptors. Details about this implementation can be found in our publication:
https://www.sciencedirect.com/science/article/abs/pii/S0378381222000954
The package can be installed via pip with the following command:
pip install git+https://github.com/TUHH-TVT/openCOSMO-RS_pyA short introduction on its use can be found in the examples directory.
To generate the needed quantum chemical input files using RDKit and ORCA with the CPCM module, please have a look here: https://github.com/TUHH-TVT/openCOSMO-RS_conformer_pipeline
This project is licensed under the GNU General Public License v2.0
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