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

[hide private]

ConfSearchStage
Stage for running MacroModel calculations

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

Functions

[hide private]

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

Variables

[hide private]

__doc__ = ...

MACROMODEL = '/nfs/builds/objects/OB/antelope/Linux-x86_64/bui...

__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:

'/nfs/builds/objects/OB/antelope/Linux-x86_64/build13/macromodel'