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.
.. note::
While Anaconda is available free of charge for personal use, users may need to purchase an Anaconda license if
they are doing commercial development.
Please check the `Anaconda license terms <https://www.anaconda.com/anaconda-commercial-edition>`_.
For first time users we also recommend reading
`Getting started with conda <https/conda.pydata.org/docs/test-drive.html>`_ and print out the
`Conda user cheat sheet <http://know.continuum.io/rs/387-XNW-688/images/conda-cheatsheet.pdf>`_
reference.
.. note::
**OpenEye Python Toolkits** only supports Python3.
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
.. code-block::
$ 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: |pypkgversion| -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.
|
2. Activate the newly created 'oepython3' environment:
.. code-block::
$ source activate oepython
3. Run the **OpenEye** example `oecheminfo.py` to verify the installation
has completed successfully:
.. code-block::
(oepython) $ oecheminfo.py
Installed OEChem version: |oechemversion| platform: linux-g++4.x-x64 built: |builddate|
...
Alternative Installation Strategies
========================================================================
* To install **OpenEye Python Toolkits** in existing environments:
.. toctree::
:maxdepth: 1
linuxosx_anaconda
linuxosx_virtualenv
The above two ways are highly recommended since it is considered
harmful to install packages into your global Python installation.
* To install **OpenEye Python Toolkits** across multiple Linux versions:
.. toctree::
:maxdepth: 1
linuxosx_single
* To install **OpenEye Python Toolkits** with no root access available:
.. toctree::
:maxdepth: 1
linuxosx_pythonpath
For assistance with unusual installation environments such as systems
without network access or heterogeneous clusters, please contact
support at [email protected].
.. note::
In order to follow the
`PEP 440 <http://www.python.org/dev/peps/pep-0440>`_ guidelines on
versions, the version label for the python toolkit
is |pypkgversion| instead of |pkgversion|.
.. _section_python_test:
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 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
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, GPU-OMEGA, and GPU-GRAPHSIM tests are skipped on macOS, Windows, and Linux systems
without appropriate GPU hardware since their functionality is not available.
