Team:Waterloo/Software

Software

Mathematical Modelling

Give an overview of our GitHub code here.

PyRosetta and PyMOL

Installation Instructions

PyRosetta

Adapted from this guide.

PyRosetta is fairly simple to install on Windows, assuming Python is installed. However, it does take large amounts of RAM (you'll need a computer with >4GB), so you may need to use the Linux version for older computers.

  1. Download Python 2.7. You MUST use the 64-bit version, and make sure to select the option to add python to your path.
  2. Install iPython. Open a command prompt, and type python -m pip install ipython. This should download and install ipython in one step.
  3. Get pyreadline (Download the 64-bit version, pyreadline-2.0.win-amd64.exe). Run the exe once download is complete. This provides a bunch of tab-completion and other handy features, it isn't necessary, but is very helpful.
  4. Get a PyRosetta license. These are free for academic/non-commercial use.
  5. Once your license is processed (which should only take a couple minutes), you'll receive an email with a username and password, and a link to the download.
  6. Download the most recent version of the PyRosetta windows. You'll want the .exe for the latest release.
  7. When the download completes, run the exe to install PyRosetta.
  8. Two shortcuts should appear on the desktop, one for "iPython PyRosetta shell" and on for "PyMOL PyRosetta Link". Delete the second one, as it doesn't work with the version of PyMOL we'll be using.
  9. Open the ipython shell using the remaining shortcut. type: 
    from rosetta import *
            rosetta.init()
  10. If you get a message ending with something like the following, you've successfully installed PyRosetta. 
    core.init.random: RandomGenerator:init: Normal mode, seed=-1088387864 RG_type=mt19937

PyMOL

Adapted from this guide

  1. Create a folder (e.g. C:\PyMOL_Install) to hold the files>
  2. Download:
    • pymol-1.7.6.0-cp27-none-win_amd64.whl
    • pymol_launcher-1.0-cp27-none-win_amd64.whl
    • numpy-1.9.2+mkl-cp27-none-win_amd64.whl
    • Pmw-2.0.0-py2-none-any.whl
  3. Move the files to the folder you created.
  4. Start a command prompt, and move to the directory you saved the files in: 
    cd C:\PyMOL_Install
  5. Assuming you added python to you path earlier, run the command: 
    python -m pip install --no-index --find-link="%CD%" --pre pymol_launcher-1.0-cp27-none-win_amd64.whl
    1. If there are errors, try installing the .whl files in this order: numpy, Pmw, pymol-1.7.6.0, pymol_launcher
    2. If there are no errors, you should be able start PyMOL using C:\Python27\PyMOL.exe
  6. Create a shortcut on your desktop to make starting PyMOL easier.

Linking PyMOL and PyRosetta

Adapted from this guide.

  1. Start PyMOL
  2. In the command line (upper window), type 
    run C:\Program Files\PyRosetta\PyMOLPyRosettaServer.py
  3. You should see a message just above saying: 
    
                PyMOL <---> PyRosetta link started!
                at 127.0.0.1 port 65000
    If it doesn't work, check if PyRosetta installed to the above path (which it should have if you followed the instructions on this page). If the path is different, modify the run command to match.
  4. Go to the 'File' menu and select 'Edit pymolrc'.
  5. Add the same run command to the file, then save it. This will start the PyRosetta link automatically every time you run PyMOL.

PyRosetta

PyMOL

PyRosetta

FILL IN HERE

PyMOL

FILL IN HERE

Lab Team Calculators

Digest Calculator Ligation Calculator

Top