Module title_to_hex
This map can be displayed by using the --pkl_name option before
launching to see what edges in the graph are available for extension.
$SCHRODINGER/run title_to_hex.py --pkl_name <pkl_file>
To copy the trajectories for the end point windows (0, 11) for the
complex simulations you would run
$SCHRODINGER/run title_to_hex.py --pkl_name <pkl_file> --jobname
<jobname> --analysis
This will produce a directory called analysis with soft links using
the actual ligand titles to the cms files. The titles which will be
displayed in the workspace and project table have been renamed with the
ligand titles. All you need to do is load a cms file and then click on
the "T" to view the trajectory in the project table.
To also copy the solvent sims provide the additional argument
--both
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False
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show_hex_id_title_id_map(pkl_name)
Will display the hex_id title_id map for a pkl @return : True if it
successfully read the pkl |
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parse_it()
This will parse the command line |
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main()
Script to launch jobs |
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__doc__ = ... |
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__package__ = 'schrodinger.application.desmond' |
__doc__
- Value:
"""
This map can be displayed by using the --pkl_name option before
launching to see what edges in the graph are available for extensi
on.
$SCHRODINGER/run title_to_hex.py --pkl_name <pkl_file>
...
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