Raccoon | AutoDock
Raccoon is a graphical interface for preparing AutoDock virtual screenings.
Features
Raccoon automates some of the most common operations performed when preparing a virtual screening:
- automatic processing of ligand libraries (PDB, MOL2, PDBQT)
- split multi-structure files (MOL2)
- generate PDBQT input files
- multiple receptor conformations
- flexible residues
- filter ligands
- generate configuration files for both AutoGrid and AutoDock.
- generate scripts for running the virtual screening.
Virtual screenings can be generated for workstations and PBS Linux clusters.
Downloads
Raccoon v1.0b for Linux/Mac (58 Kbytes)
Raccoon v1.0b for Windows (58 Kbytes)
Raccoon v1.0 User Manual (436 Kbytes)
Installation
Raccoon requires the following software:
- MGLTools v.1.5.4 or newer installed on your system.
- although not essential, installing AutoDock is strongly recommended for full access to all the features.
Linux/Mac
- Extract all the content of the file raccoon.tar.gz in a directory (i.e. your Desktop)
- Open a terminal, cd to the directory where the file “raccoon.py” has been extracted and type:
pythonsh raccoon.py
- If the “pythonsh” command is not recognized by the terminal, specify the full path corresponding to your MGLTools installation, for example:
Linux
/usr/local/mgltools_i86Linux2_1.5.4/bin/pythonsh raccoon.py
Mac
/Library/MGLTools/1.5.4/bin/pythonsh raccoon.py - (Optional) Add an alias to your .bashrc or .cshrc for running Raccoon:
Bash
alias raccoon='/usr/local/mgltools_i86Linux2_1.5.4/bin/pythonsh /full/path/to/raccoon.py'
C-shell
alias raccoon '/usr/local/mgltools_i86Linux2_1.5.4/bin/pythonsh /full/path/to/raccoon.py'
Windows
- Extract all the files contained in the file raccoon_win.zip in the MGL Tools installation directory (default: “C:\Program Files\MGLTools 1.5.4”)
- Edit the file raccoon.bat, if necessary, to match your installation path:
set MGLPYTHONPATH=C:\Program Files\MGLTools 1.5.4"
C:\Python25\python.exe" "%MGLPYTHONPATH%\raccoon.py" - (Optional) Create a link to raccoon.bat on your desktop by dragging the icon of the file to the Desktop while pressing the Alt-key.
Citation and reference
If you use Raccoon for your dockings, please cite the software as following:
Help and support
As for all the MGL software, community and developers support for Raccoon is available through the Internet.
Any suggestions for improvements or bug reports are welcome.
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Mailing list
Subscribe to the AutoDock mailing list as described here: http://autodock.scripps.edu/mailing_list
The best way to report a problem is to write a message with the prefix "Raccoon: " in the subject and a short description of the issue.
Any error messages and further details should be reported in the body of the email.
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Forum
Register to the MGL Forum: http://mgl.scripps.edu/forum/
Search for threads related to the issue encountered, and if open a new thread if necessary.