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

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

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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

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_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

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__doc__ = ...

__package__ = 'schrodinger.pipeline.stages'

Variables Details

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doc

Value:

"""
Stages for running LigPrep.

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

Copyright Schrodinger, LLC. All rights reserved.

...