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)¶
- 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, subhost, cpu)¶
Run WaterMap Job
- schrodinger.application.watermap.watermap_inp.main(opt)¶