openff.interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Modules
Components comprising Interchange objects. | |
Functions for running energy evluations with molecular simulation engines. | |
Custom exceptions used in Interchange. | |
The interoperability layer of the Interchange project. | |
Custom Pydantic models. | |
Custom models for dealing with unit-bearing quantities in a Pydantic-compatible manner. | |
Assorted utilities. |