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

common

Classes used by multiple 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.

foyer

Foyer compatibility.

interop

The interoperability layer of the Interchange project.

models

Custom Pydantic models.

operations

Operations on and related to Interchange objects.

plugins

Collections for custom SMIRNOFF handlers.

smirnoff

The interface between Interchange and SMIRNOFF objects.

warnings

Custom warnings used in Interchange.