Linux & macOS

Installing OpenEye Python Toolkits As A Conda package

The simplest way to install the OpenEye Python Toolkits is as a Conda package.

The Anaconda package can be downloaded from for Windows, macOS and Linux platforms. Follow the very simple instructions given there for installation. For first time users we also recommend reading Getting started with conda and print out the Conda user cheat sheet reference.


We recommend the installation of PYTHON 3 Anaconda packages. This version will default to Python 3 when creating new environments and building packages.

After downloading and installing Anaconda, the OpenEye Python Toolkit package can be installed by the following steps:

  1. First create a new conda environment with the OpenEye Python Toolkit package

    $ conda create -n oepython -c openeye openeye-toolkits
    Solving environment: done
    ## Package Plan ##
      environment location: /home/username/anaconda3/envs/oepython
      added / updated specs:
        - openeye-toolkits
      The following packages will be downloaded:
      The following NEW packages will be INSTALLED:
      openeye-toolkits: 2020.2.0 -py37_0        openeye
      Proceed ([y]/n)?

    After entering “y” to proceed, a new ‘oepython’ environment will be created be activated with the OpenEye Python Toolkit package.

  1. Activate the newly created ‘oepython3’ environment:

    $ source activate oepython
  2. Run the OpenEye example to verify the installation has completed successfully:

    (oepython) $
    Installed OEChem version: platform: linux-g++4.x-x64 built: 20201209

Alternative Installation Strategies

For assistance with unusual installation environments such as systems without network access or heterogeneous clusters, please contact support at


In order to follow the PEP 440 guidelines on versions, the version label for the python toolkit is 2020.2.0 instead of 2020.2.0.

Integration Testing

The OpenEye Python Toolkits ship with a simple set of integration tests to make sure all the libraries function as intended. The test suite is not as exhaustive as the test suite used internally, it is just meant to ensure the OpenEye Python Toolkits infrastructure is working as intended.


Running the integration test requires scripttest and nose Python packages. These packages will be installed on-the-fly, if necessary. Again using conda or virtualenv environments will ensure that these packages will not be installed into the global Python environment.

To run the integration test suite (after activating the environment into which OpenEye Python Toolkits has been installed), execute the following command:

$ python -m openeye.examples.openeye_tests

A message like the following will be shown if all the tests were run successfully:

Requirement already satisfied: pytest
Requirement already satisfied: py>=1.4.29
Collecting scripttest
Installing collected packages: scripttest
Successfully installed scripttest-1.3
Ran 42 tests in 95.877s


Tests are skipped when the license is invalid/expired/doesn’t exist or if functionally is not supported on the OS/platform. For example, when using a license file that only contains an OEChem TK license, a large number of tests will be skipped:

Ran 42 tests in 0.956s

OK (SKIP=34)

Similarly, FastROCS, GPU-OMEGA, and GPU-GRAPHSIM tests are skipped on macOS, Windows, and Linux systems without appropriate GPU hardware since their functionality is not available.