schrodinger.application.watermap.watermap_inp module¶
This is a class that generates watermap input files and runs them through jobcontrol. This also supports all the options in GUI.
Copyright Schrodinger, LLC. All rights reserved.
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class
schrodinger.application.watermap.watermap_inp.
WaterMapInput
(protein_st, ligand_st, **kwargs)[source]¶ Bases:
object
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__init__
(protein_st, ligand_st, **kwargs)[source]¶ Initialize self. See help(type(self)) for accurate signature.
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reorder_solute
(st)[source]¶ reorder atoms so that the very first atom is located close to origin to prevent solute to be shifted to other images.
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writeMSJ
() → Optional[str][source]¶ Write multisim file to the returned str. If there was a problem generating the msj, return None.
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write
(jobname, suffix='maegz', hostname=None, cpus=None)[source]¶ Call all write functions
- Parameters
jobname (str) – The name of the job in the command example
suffix (str) – The file extension for the input file
hostname (str) – The name of the host in the command example
cpus (int) – The number of cpus in the command example
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