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.

schrodinger.application.watermap.watermap_inp.print_deprecate(option, opt, value, parser)

class schrodinger.application.watermap.watermap_inp.WaterMapInput(protein_st, ligand_st, **kwargs)

Bases: object

__init__(protein_st, ligand_st, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

update(**kwargs)

updates states of options

reorder_solute(st)

reorder atoms so that the very first atom is located close to origin to prevent solute to be shifted to other images.

createTip4pFfio(ct)

make_canonical_solvent(st)

Fix atomic order to O H H

prepareStructures()

Prepare -solute, -protein, -ligand.mae files.

writeMSJ() → Optional[str]

Write multisim file to the returned str. If there was a problem generating the msj, return None.

write(jobname, suffix='maegz', hostname=None, cpus=None)

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

run(jobname, host, cpu)

Run WaterMap Job

schrodinger.application.watermap.watermap_inp.main(opt)