These instructions assume that the mamba package manager is installed. If you do not have Conda/Mamba or a drop-in replacement installed, see the OpenFF installation documentation.

Quick Installation

Install the latest release of the openff-interchange package from conda-forge:

mamba create -n interchange-env -c conda-forge openff-interchange

Note that Interchange is a dependency of the OpenFF Toolkit; if you have the toolkit installed, Interchange is likely already installed.

Optional dependencies

Some libraries or tools are only used for development, testing, or optional features. If portions of the API that require optional dependencies are called while those package(s) are not available, an informative error message should be provided. If one is not provided or is insufficiently informative, please raise an issue.

It is assumed that all upstream packages are updated to their latest minor versions. Compatibility with old releases is not guaranteed and likely to not work. For example, compatibility with older versions of the OpenFF Toolkit (i.e. versions 0.10.6 and older) and OpenMM (7.5.1 and older) are not guaranteed. If there are a compelling reasons to add compatibility with old versions of dependencies, please raise an issue.

All packages (with the exception of those packaged within OpenEye Toolkits) are understood to be open source and free to use. Some operations within the OpenFF Toolkit can be faster if OpenEye Toolkits are available, but free alternatives (OpenFF NAGL, RDKit, AmberTools, etc.) are available for all methods. For more see here.

All packages used in core functionality are available on conda-forge and it assumed that mamba is used to install them. Most are also available on PyPI via pip; while this method of installation is likely to work, it is not tested and no guarantees are made.