Difference between revisions of "MGLTools"
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Latest revision as of 17:03, 6 June 2022
Description
MGLTools comprises:
The Python Molecular Viewer (PMV), a general purpose molecular viewer AutoDockTools (ADT) a set of PMV commands specifically developed to support AutoDock users Vision, a visual programing environment.
These software tools are highly integrated and based on reusable software components implemented in Python and C++ (With Python bindings).
Environment Modules
Run module spider MGLTools to find out what environment modules are available for this application.
System Variables
- HPC_MGLTOOLS_DIR - installation directory
- HPC_MGLTOOLS_BIN - executable directory
- HPC_MGLTOOLS_SCRIPTS - base directory for python scripts provided with the application
Additional Information
The HPC_MGLTOOLS_SCRIPTS environment variable provides the base path to the Python scripts provided with the application. If you are using these scripts for your processing you should prefix them with this variable to get the correct path.
For example (using the prepare_ligand4.py script):
${HPC_MGLTOOLS_SCRIPTS}/AutoDockTools/Utilities24/prepare_ligand4.py \
-l cv.pdb \
-o cv.pdbqt \
-v