Package schrodinger :: Package pipeline :: Package stages :: Module ligprep
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Module ligprep


Stages for running LigPrep.

    LigPrepStage - runs LigPrep on input structures
    PostLigPrepStage - limits stereos, removes penalized states

Copyright Schrodinger, LLC. All rights reserved.

Classes [hide private]
  LigPrepStage
Pipeline stage for running LigPrep on the input structures
  PostLigPrepStage
This stage limits the number of steroisomers, removes states penalized by Epik/Ionizer, and generates the variant codes.
Functions [hide private]
 
_get_reader(filename, astext)
Return a StructureReader object for reading the file Ev:62575 Returns SDReader for files of unknown extension Returns a MaestroTextReader instance if specified file is a Maestro file and astext is True (Ev:61545)
 
get_energy(st)
 
compress(origFile)
Compresses the specified file and removes the original
Variables [hide private]
  __doc__ = ...
  __package__ = 'schrodinger.pipeline.stages'
Variables Details [hide private]

__doc__

Value:
"""
Stages for running LigPrep.

    LigPrepStage - runs LigPrep on input structures
    PostLigPrepStage - limits stereos, removes penalized states

Copyright Schrodinger, LLC. All rights reserved.

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