openff-interchange documentation

openff.interchange

A project (and object) for storing, manipulating, and converting molecular mechanics data.

Classes

Interchange

A object for storing, manipulating, and converting molecular mechanics data.

Modules

components	Components comprising Interchange objects.
constants	Commonly-used constants.
drivers	Functions for running energy evluations with molecular simulation engines.
exceptions	Custom exceptions used in Interchange.
interop	The interoperability layer of the Interchange project.
models	Custom Pydantic models.
types	Custom models for dealing with unit-bearing quantities in a Pydantic-compatible manner.