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

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>"
        NOE_CONSTRAINTS: List of constraints in format: "label <x> <y> <z> <min> <max>"

Copyright Schrodinger, LLC. All rights reserved.

Classes

[hide private]

DockingStage
VSW stage for performing Glide docking

GridgenStage

MergeStage
Stage for merging up to 999 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 otherwise.

compress(origFile)
Compresses the specified file and removes the original

Variables

[hide private]

__doc__ = ...

glide_path = '/scr/buildbot/savedbuilds/NB/2016-3/build-133/gl...

GLIDE_MERGE = '/scr/buildbot/savedbuilds/NB/2016-3/build-133/u...

__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 otherwise. 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:

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

GLIDE_MERGE

Value:

'/scr/buildbot/savedbuilds/NB/2016-3/build-133/utilities/glide_merge'