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austin-mroz/SMORES

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Authors: Austin Mroz
Lukas Turcani
Documentation:https://smores.readthedocs.io

Overview

SMORES enables calculation of electric-field-based steric parameters. This package is an expansion of the utility of the STREUSEL size metric.

Installation

SMORES can be installed using pip:

pip install chem-smores

Validation

If you wish run and reproduce the validation procedure for SMORES see the validation directory.

Acknowledgements

This work is a collaboration by stokeware. Sometimes we stream on Twitch.

austin-mroz developed this while part of the Jelfs Group at Imperial College London.