Package schrodinger :: Package pipeline :: Package stages :: Module macromodel

Module macromodel


Stages for running MacroModel jobs.

    ConfSearchStage - stage for running MacroModel conf-search calculations.
    SampleRingsStage - stage for sampling large rings

Copyright Schrodinger, LLC. All rights reserved.

Classes

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ConfSearchStage
Stage for running MacroModel calculations

SampleRingsStage
Stage for sampling rings with 7 or more members using MacroModel

Functions

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_get_reader(filename, astext=False)
Returns a MaestroTextReader instance if specified file is a Maestro file; returns a StructureReader instance otherwize.

Variables

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__doc__ = ...

MACROMODEL = '/scr/buildbot/savedbuilds/NB/2016-3/build-133/ma...

__package__ = 'schrodinger.pipeline.stages'

Function Details

[hide private]

_get_reader(filename, astext=False)

Returns a MaestroTextReader instance if specified file is a Maestro file; returns a StructureReader instance otherwize. Ev:61545

Variables Details

[hide private]

doc

Value:

"""
Stages for running MacroModel jobs.

    ConfSearchStage - stage for running MacroModel conf-search calcula
tions.
    SampleRingsStage - stage for sampling large rings

Copyright Schrodinger, LLC. All rights reserved.
...

MACROMODEL

Value:

'/scr/buildbot/savedbuilds/NB/2016-3/build-133/macromodel'