Virtual Screening Tool
If you have previous version of PyRx installed and are having problems installing the new version, please remove C:\Program Files\PyRx folder using Unlocker, for instance, prior to installing this new version.
Please install Microsoft Visual C++ 2008 Redistributable Package if PyRx fails to start. Also, make sure you can install and run Python 2.6 independent of PyRx.
To start the installer grant execute permission and run it as follows:
chmod +x PyRx-*-linux-x86_64-install
Please run the following command if PyRx fails to start:
Fedora: sudo yum install -y libpng12.x86_64 SDL.x86_64 mesa-libGLU.x86_64
Ubuntu: sudo apt-get install libpng12-0 libglu1-mesa libsdl
SUSE: sudo zypper install libpng12-0 Mesa-libGLU1 SDL
To install PyRx open PyRx-x.y.z.dmg in Finder, Control-click or right click on PyRx-x.y.z and select Open. Once PyRx is successfully installed, PyRx.app will be available under Applications folder.
PyRx depends on many packages that might not be easy to install.
Please try binary installer corresponding to your OS first (see above).
If that fails, you'll need to install the following list of packages that PyRx depends on.
Please note that installing PyRx from source is challenging and requires expert Python programming experience.
Python - a programming/scripting language - python.org.
AutoDockTools, used to generate input files - mgltools.scripps.edu.
wxPython for cross-platform GUI - wxpython.org.
The Visualization ToolKit (VTK) for 3D computer graphics - vtk.org by Kitware, Inc.
Enthought Tool Suite, including Traits, for application building blocks - code.enthought.com.
Opal Toolkit for running AutoDock remotely using Web services - opal.nbcr.net.
Open Babel for importing SDF files, removing salts and energy minimization - openbabel.org.
AutoDock, used as a docking software - http://autodock.scripps.edu (optional).
Only remote execution mode is enabled if PyRx can't find autodock binaries.
ePMV, embedded Python Molecular Viewer - epmv.scripps.edu.
Congradulations if you managed to install all the dependencies and read this far.
You are now only a few clicks away from using PyRx. Download and uppack PyRx-0.9-Source.zip (760 KB). The latest version of PyRx source code is also available at https://sourceforge.net/projects/pyrx/develop Now, do standard python install:
python setup.py install
Windows Users - double click on runPyRx.py or run python runPyRx.py from command line.
csh - setenv PYTHONPATH/usr/local/MGLTools-$Version/MGLToolsPckgs:/usr/local/MGLTools-$Version/lib/python2.6/site-packages
bash - PYTHONPATH="/usr/local/MGLTools-$Version/MGLToolsPckgs:/usr/local/MGLTools-$Version/lib/python2.6/site-packages"
Please see PyRx 0.9.5 Release Announcement for the list of new features and bug fixes. Older versions of PyRx are available for free from http://sourceforge.net/projects/pyrx/files.
PyRx - Virtual Screening Tool
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