Package schrodinger :: Package application :: Package watermap :: Module watermap_inp

Module watermap_inp

This is a class that generates watermap input files and runs them through jobcontrol. This also supports all the options in GUI.

Classes

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WaterMapInput

Functions

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print_deprecate(option, opt, value, parser)

main(opt)

Variables

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__doc__ = ...

FFLD14 = 'OPLS_2005'

FFLD16 = 'OPLS3'

water_smarts = ['[H]O[H]']

zob_water_smarts = ['[H]O([H])_[*]', '[H]O[H]_[*]']

usage = ...

parser = cmdline.SingleDashOptionParser(usage)

jc_options = [cmdline.HOST,]

__package__ = 'schrodinger.application.watermap'

Variables Details

[hide private]

doc

Value:

"""

This is a class that generates watermap input files and runs them thro
ugh jobcontrol. This also supports all the options in GUI.

Copyright Schrodinger, LLC. All rights reserved.

"""

usage

Value:

'''

  $SCHRODINGER/run -FROM watermap %prog -protein protein.mae -ligand l
igand.mae [options]

Description:
  %prog prepares and submits WaterMap Jobs

...