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austin-mroz / SMORES

Calculation of electric-field-based steric (Sterimol) parameters.
MIT License
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chemistry chemistry-molecule molecular-simulation molecule science science-research

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:Authors: - Austin Mroz

Overview

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

__ https://github.com/austin-mroz/STREUSEL

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.

__ validation

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.

https://github.com/stokewhere https://twitch.tv/stokeware https://github.com/austin-mroz https://jelfs-group.org