Package schrodinger :: Package pipeline :: Package stages :: Module glide
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Module glide


Glide Docking & Gridgen stages.

    DockingStage - stage for running Glide docking jobs
    
    GridgenStage - stage for generating Glide grids (not functional)
        HBOND_CONSTRAINTS: List of constraints in format: "label <atomnum>"
        METAL_CONSTRAINTS: List of constraints in format: "label <atomnum>"
        POSIT_CONSTRAINTS: List of constraints in format: "label <x> <y> <z> <radius>"

Copyright Schrodinger, LLC. All rights reserved.

Classes [hide private]
  DockingStage
VSW stage for performing Glide docking
  GridgenStage
  MergeStage
Stage for merging up to 100 Glide output files with 'glide_ensemble_merge'.
  GlideSortStage
Stage for sorting Glide _pv/lib.mae files.
Functions [hide private]
 
_get_reader(filename, astext=False, ignore_errors=False)
Returns a MaestroTextReader instance if specified file is a Maestro file; returns a StructureReader instance otherwize.
 
compress(origFile)
Compresses the specified file and removes the original
Variables [hide private]
  __doc__ = ...
  glide_path = '/nfs/builds/objects/OB/alpaca/Linux-x86_64/build...
  WRITE_DICE = False
  __package__ = 'schrodinger.pipeline.stages'
Function Details [hide private]

_get_reader(filename, astext=False, ignore_errors=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:
"""
Glide Docking & Gridgen stages.

    DockingStage - stage for running Glide docking jobs
    
    GridgenStage - stage for generating Glide grids (not functional)
        HBOND_CONSTRAINTS: List of constraints in format: "label <atom\
num>"
...

glide_path

Value:
'/nfs/builds/objects/OB/alpaca/Linux-x86_64/build23/glide'