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 https://www.anaconda.com/distribution/ 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.

Note

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: 2019.4.2 -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 oecheminfo.py to verify the installation has completed successfully:

    (oepython) $ oecheminfo.py
    Installed OEChem version: 2.2.0 platform: linux-g++4.x-x64 built: 20190501
    ...
    

Alternative Installation Strategies



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

Note

In order to follow the PEP 440 guidelines on versions, the version label for the python toolkit is 2019.4.2 instead of 2019.Apr.2.

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.

Warning

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 insure 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

OK

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:

SSSSSSSSSSSSSSS.......SSSSSSSSSSSSSSSSSSS
----------------------------------------------------------------------
Ran 42 tests in 0.956s

OK (SKIP=34)

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