MGLTools¶

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.

Environment Variables¶

HPC_MGLTOOLS_DIR - installation directory
HPC_MGLTOOLS_BIN - executable directory
HPC_MGLTOOLS_SCRIPTS - Python scripts

Additional Usage 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

Categories¶

biology, visualization