Windows

Note

As Windows does not have Python installed by default it means there are multiple options for Windows users. Covering all possible installation options is beyond the scope of this manual. Therefore we will outline one specific path that assumes that the user has not got Python installed on their system

That being said OpenEye Python Toolkits are compatible with many versions of Python, including those from Python.org. The toolkits can be used with virtualenv and venv. They can be both conda and pip installed.

If you have a specific environment and wish to install OpenEye Python Toolkits please contact support at support@eyesopen.com.

Installing Anaconda and OpenEye Python Toolkits

  1. Install Anaconda from https://www.anaconda.com/download Please select the Python 3.6 version, currently Anaconda3-5.0.1-Windows-x86_64.exe

Warning

If your Windows user name contains a space Anaconda will prompt with a warning. Continuing with installation will cause issues. Installation into C:\Anaconda3 should work satisfactorily.

  1. Launch the Anaconda Navigator application and navigate to the Anaconda Environments tab.
../_images/anaconda_environments.png

Anaconda Environments

  1. Click ‘Create’ at the bottom and a dialog appears. Provide a name for the new environment, e.g. oetoolkits as in Create Environment and click ‘Create’
../_images/create_environment.png

Create Environment

  1. When the new environment has finished initializing click ‘Channels’ which will bring up a dialog. Click ‘Add’ and enter https://conda.anaconda.org/openeye as in Add OpenEye Channel. Press enter. Then click ‘Update channels’.
../_images/add_channel.png

Add OpenEye Channel

  1. The option ‘Not installed’ or ‘All’ should be selected, not ‘Installed’ as in List Packages.
../_images/list_channels.png

List Packages

  1. In the ‘Search packages’ box start to type openeye and you should see the openeye-toolkits listed. Tick the box to select them and then click ‘Apply’ as in Select OpenEye Toolkits
../_images/install_tks.png

Select OpenEye Toolkits

  1. A dialog will appear indicating openeye-toolkits and additional dependencies will be installed; click ‘Apply’.
  2. The toolkits have now been installed. To test this click on the green triangle next to the oetoolkits environment. Select Open Terminal.
../_images/launch_terminal.png

Open Terminal

  1. This will bring up the Anaconda Prompt with the oetoolkits environment loaded.
../_images/anaconda_prompt.png

Anaconda Prompt

  1. To check the toolkits have been installed please download and run the oecheminfo.py script below:

    (C:\Anaconda3\envs\oetoolkits) C:\Users\User Name> python oecheminfo.py
    Installed OEChem version: 2.1.4 platform: microsoft-win64-msvc14-x64 built: 20180227
    ...
    

Download code

oecheminfo.py