These instructions assume that the conda package manager is installed. It can be obtained either from the Anaconda Python distribution or a lightweight stand-in such as Miniconda or Miniforge.

Quick Installation

Install the latest release from conda-forge:

conda install openff-interchange -c conda-forge

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 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 0.8.3 and older) and OpenMM (7.5.1 and older) are not guaranteed. If there are a compelling reasons to add compatibiility with old versions of dependencies, please raise an issue.

All packages (with the exception of 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 (using RDKit, AmberTools) are available for all methods. For more see here.

All packages used in core functionality are available on conda-forge and it assumed that conda 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 currently tested and no guarantees are made.