Virtual Environment Installation¶
First create a new virtual environment:
$ mkvirtualenv oepython3
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-x64-2020.1.0.tar.gz
Run the OpenEye example oecheminfo.py to verify the OpenEye Python Toolkits have been successfully installed:
(oepython3) $ oecheminfo.py Installed OEChem version: 220.127.116.11 platform: linux-g++4.x-x64 built: 20200825 ...
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.
Integration Testing section for post-installation testing of the OpenEye Python Toolkits
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.