BespokeFit

The BespokeFit framework aims to offer a completely automated workflow for creating bespoke, highly accurate, SMIRNOFF format parameters for individual molecules up to entire lead series.

Warning: This code is currently experimental and under active development. If you are using this it, please be aware that it is not guaranteed to provide correct results, the documentation and testing may be incomplete, and the API can change without notice.

Getting Started

To start using this framework we recommend looking over the documentation. If you'd like to run some basic examples immediately, see the quick start guide, or if you plan to explore the functionality in more depth, begin with the installation guide. For information on developing and contributing to BespokeFit, see CONTRIBUTING.md.

How to cite

In any publications using BespokeFit, please cite:

Joshua T. Horton, Simon Boothroyd, Jeffrey Wagner, Joshua A. Mitchell, Trevor Gokey, David L. Dotson, Pavan Kumar Behara, Venkata Krishnan Ramaswamy, Mark Mackey, John D. Chodera, Jamshed Anwar, David L. Mobley, and Daniel J. Cole "Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale" J. Chem. Inf. Model. 2022, 62, 22, 5622–5633

A pre-print of this paper is freely available from ChemRxiv.

License

OpenFF BespokeFit is released under the MIT license.

Copyright

Copyright (c) 2022, Open Force Field Consortium