Virtual Environment Installation

Assuming you have virtualenv and virtualenvwrapper, the OpenEye Python Toolkits can be installed by the following steps:

1. First create a new virtual environment:

   $ mkvirtualenv oepython3
   

2. Pip install OpenEye Python Toolkits into the new environment:

   (oepython3) $ pip install -i https://pypi.anaconda.org/OpenEye/simple OpenEye-toolkits
   

   Or you can also pip install from a tarball downloaded from http://www.eyesopen.com/downloads.

   (oepython3) $ pip install OpenEye-toolkits-python3-linux-x64-2020.2.0.tar.gz
   

3. Run the OpenEye example oecheminfo.py to verify the OpenEye Python Toolkits have been successfully installed:

   (oepython3) $ oecheminfo.py
   Installed OEChem version: 3.1.0.0 platform: linux-g++4.x-x64 built: 20201209
   ...
   

Warning

Setting the environment variable PYTHONPATH will override the path to the Python modules installed in a virtual environment. Make sure PYTHONPATH is not set when using a virtual environment.

See also

Integration Testing section for post-installation testing of the OpenEye Python Toolkits

Hint

When installing different versions of the toolkit (platform specific vs. single build) in different conda environments, pip might try to install the Python packages from the cache. In order to avoid this problem, use the --no-cache-dir option.