schrodinger.application.phase.packages.phase_convert_MOE module¶
Module for converting MOE *.ph4 hypotheses into Schrodinger Phase *.phypo format.
Copyright Schrodinger LLC, All Rights Reserved.
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class
schrodinger.application.phase.packages.phase_convert_MOE.
PhpMOEConverter
¶ Bases:
object
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createPhaseHypothesis
(ph4_file)¶ Reads a MOE pharmacophore file, creating a Phase hypothesis from relevant information.
Parameters: ph4_file (str) – path to MOE .ph4 file to read Returns: tuple containing the Phase hypothesis adapted from the MOE input file, and a string with any conversion warnings Return type: ( PhpHypoAdaptor
, str)
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schrodinger.application.phase.packages.phase_convert_MOE.
convert_MOE_hypothesis_to_ct
(ph4_filename)¶ Creates a Phase hypothesis from a MOE hypothesis file, returning the hypothesis ct and any conversion warnings.
Parameters: ph4_filename (str) – MOE hypothesis filename Returns: tuple of Phase hypothesis ct and conversion warning message Return type: (int, str)
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schrodinger.application.phase.packages.phase_convert_MOE.
get_parser
()¶ Adds supported arguments to a parser object
argparser.ArgumentParser
.Returns: The configured argument parser object Return type: argparser.ArgumentParser
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schrodinger.application.phase.packages.phase_convert_MOE.
check_parser_args
(args)¶ Validates the user specified arguments.
Parameters: parser (Named tuple) – Named tuple of the user-specified command line options. Returns: tuple of validation success, and error message Return type: bool, str
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schrodinger.application.phase.packages.phase_convert_MOE.
main
()¶ Parses user options and runs driver.