utilities

Helpful utilities used and exposed by the framework

Modules

exceptions

Common exceptions raised by the framework.

geometry

Geometry centric functions such as computing pairwise distances

molecule

Load, manipulate and query OpenFF molecules

pydantic

Common utilities and types for when building pydantic models.

tensors

Utilities for manipulating numpy and pytorch tensors using a consistent API.

toolkits

Uniform API for performing common cheminformatics tasks / queries