openff.bespokefit

BespokeFit: Creating bespoke parameters for individual molecules.

Modules

exceptions

Exceptions for BespokeFit

executor

Tools for executing workflows

fragmentation

Support for molecular fragmentation

optimizers

Optimizes force field parameters to fit some ground truth data

schema

Pydantic models and schemas used internally

utilities

Tools, methods and types used throughout BespokeFit

workflows

End-to-end workflows for producing a BespokeFit parameter set