Windows Install

This page describes how to install PyMOL on Microsoft Windows.

Incentive PyMOL

Schrödinger provides an installer to paying sponsors (EXE for PyMOL 2.0, MSI for previous version). The bundle also includes ready-to-use APBS, RigiMOL, an MPEG encoder for movie export, and a small molecule energy minimization engine.

Download: https://pymol.org/#download

Open-Source PyMOL

Open-Source PyMOL is available free of charge. It also allows sponsors to create highly customized PyMOL installations which might not be possible with the MSI installer.

Pre-compiled Open-Source PyMOL is available free from Christoph Gohlke of the Laboratory for Fluorescence Dynamics, University of California, Irvine.

1. Install the latest version of Python 3 for Windows (e.g., by going to http://www.python.org/downloads/ and choosing the x64 EXE installer). Use the standard options, which should mean that the installation directory is most likely C:\Users\<Your Username>\AppData\Local\Programs\Python\Python38). Make sure the option to add environment variables is selected or add the folder of python.exe to system PATH.
2. Install the current Microsoft Visual C++ Redistributable for Visual Studio 2015, 2017 and 2019. Otherwise the installed PyMOL binary may fail to run (without any error message!).
   1. Have a look in "Add/Remove" programs if it's installed already
3. Download the appropriate wheel files, along with all requirement wheel files (Numpy+MKL) into a single file directory, e.g., C:\Users\<Your Username>\Downloads
4. Example of filenames 2023-01-12
   1. pymol_launcher-2.5-cp311-cp311-win_amd64.whl
   2. pymol-2.6.0a0-cp311-cp311-win_amd64.whl
   3. numpy-1.22.4+mkl-cp311-cp311-win_amd64.whl

Navigate to the installation directory in a CMD window (Not PowerShell!)

cd C:\Users\<Your Username>\Downloads

(or where ever you put the files) and begin the installation using the command: ("%CD%" only works in CMD)

python -m pip pmw
python -m pip install --no-index --find-links="%CD%" pymol_launcher-2.5-cp311-cp311-win_amd64.whl
where.exe pymol
pymol

PyMOL.exe should now be in C:\Users\<Your Username>\AppData\Local\Programs\Python

To use the newer single-window Qt interface, also install the optional PyQt5 dependency for your Python installation:

python -m pip install pyqt5

To update PyMOL update the files in the PyMOL install directory and run:

pip install --upgrade --no-deps pymol.whl

where pymol.whl is replaced by the PyMOL wheel file name (not the launcher, the launcher should not require updating).

Extend PyMOL with additional scripts

If you now want to extend the capabilities of PyMOL, and take advantage of all the available plugins+scripts "out there", then do the following.

1. First install "numpy" as an available module to Python. Select appropriate installer from here
2. Download the script/plugin collection Pymol-script-repo from a .zip file from here

git clone https://github.com/Pymol-Scripts/Pymol-script-repo

1. Unpack it to here: C:\Python27\Lib\site-packages\pymol\pymol_path\Pymol-script-repo Double check that the folder name is correct and the same.

Open "Notepad" and write.

# Add paths to sys.path so PyMOL can find modules and scripts
import sys, os
pymol_git = os.path.abspath(os.path.join(os.environ['PYMOL_PATH'], 'Pymol-script-repo'))
os.environ['PYMOL_GIT_MOD'] = os.path.join(pymol_git,'modules')
sys.path.append(pymol_git)
sys.path.append(os.environ['PYMOL_GIT_MOD'])

# Make setting changes to Plugin Manager
import pymol.plugins
pymol.plugins.preferences = {'instantsave': False, 'verbose': False}
pymol.plugins.autoload = {'apbs_tools': False}
pymol.plugins.set_startup_path([os.path.join(pymol_git, 'plugins'), os.path.join(sys.prefix, 'Lib', 'site-packages', 'pmg_tk', 'startup')])
pymol.plugins.preferences = {'instantsave': True, 'verbose': False}

Then "File->Save as->All files-> C:\Python27\Lib\site-packages\pymol\pymol_path\run_on_startup.py

Now start pymol, and enjoy all the plugins available from the menu.

PyMOL shortcut
Make a pymol directory in your homepath. mkdir %HOMEPATH%\pymol Then make sure, PyMOL starts here, when you open the shortcut.
Make a shortcut to the .cmd file, and modify it.
Target: C:\python27\PyMOL\pymol.cmd
Start in: %HOMEPATH%\pymol

See Also

• pymolrc
• Linux Install
• MAC Install