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OpenFF Evaluator

Test Status Documentation Status Language grade: Python codecov License: MIT

The OpenFF Evaluator is a scalable framework for the automated estimation of physical property data sets from molecular simulation and molecular simulation data.

See the documentation for more information.

Getting Started

The best place to get acquainted with the framework is through the mini-tutorial series.

Beginner Tutorials:
Intermediate Tutorials:

Quick Installation

To install the OpenFF Evaluator from conda, simply run

conda install -c conda-forge openff-evaluator

License

MIT. See the License File for more information.

Copyright

Copyright (c) 2019, Open Force Field Consortium

Acknowledgements

Project structure based on the Computational Molecular Science Python Cookiecutter.