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.
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.
The main package is release under the MIT license.
Copyright (c) 2022, Open Force Field Consortium