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.
We recommend the installation of PYTHON 3 Anaconda packages. This version will default to Python 3 when creating new environments and building packages.
We recommend using the Anaconda package, which is a complete suite containing hundreds of open source Python packages. If disk-space is limited, we recommend the mini version of Anaconda, namely, Miniconda. Miniconda includes conda, its dependencies and Python.
The Miniconda package can be downloaded from http://conda.pydata.org/miniconda.html for Windows, macOS and Linux platforms. The instructions for installation can be found here: http://conda.pydata.org/docs/install/quick.html
All the instructions for installing the OpenEye Python Toolkits are identical whether using the Anaconda or Miniconda packages.
After downloading and installing Anaconda, the OpenEye Python Toolkit package can be installed by the following steps:
First create a new conda environment:
$ conda create -n oepython3 python=3
Using Anaconda Cloud api site https://api.anaconda.org Fetching package metadata: .... Solving package specifications: ......... Package plan for installation in environment /home/username/anaconda/envs/oepython3: The following NEW packages will be INSTALLED: openssl: 1.0.2h-1 pip: 8.1.2-py35_0 python: 3.5.2-0 readline: 6.2-2 setuptools: 25.1.6-py35_0 sqlite: 3.13.0-0 tk: 8.5.18-0 wheel: 0.29.0-py35_0 xz: 5.2.2-0 zlib: 1.2.8-3 Proceed ([y]/n)? y
After entering “y” to proceed, a new ‘oepython3’ environment will be created with Python 3.5.
Activate the newly created ‘oepython3’ environment:
$ source activate oepython3 (oepython3) $
It is very important to activate a work environment before performing any additional installations, otherwise packages will be installed into the global Python environment.
Install the OpenEye Python Toolkits into the new environment:
(oepython3) $ conda install -c openeye openeye-toolkits Solving environment: done ... The following NEW packages will be INSTALLED: attrs: 17.3.0-py35h20e33bf_0 ca-certificates: 2017.08.26-h1d4fec5_0 coverage: 4.4.2-py35h8fc71f1_0 hypothesis: 3.38.5-py35h785bf34_0 libgcc-ng: 7.2.0-h7cc24e2_2 openeye-toolkits: 2018.2b2-py35_0 openeye pluggy: 0.6.0-py35hb428803_0 py: 1.5.2-py35hfe8c5ce_0 pympler: 0.5-py35hc09b5c8_0 pytest: 3.3.2-py35_0 six: 1.11.0-py35h423b573_1 zope: 1.0-py35_0 zope.interface: 4.4.3-py35h9cef842_0 Proceed ([y]/n)? y ...
Run the OpenEye example oecheminfo.py to verify the installation has completed successfully:
(oepython3) $ oecheminfo.py Installed OEChem version: 2.2.0 platform: linux-g++4.x-x64 built: 20190501 ...
Setting the environment variable PYTHONPATH will override the path to the Python modules installed in a conda environment. Make sure PYTHONPATH is not set when using a virtual environment.
Integration Testing section for post-installation testing of the OpenEye Python Toolkits