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.

class schrodinger.application.phase.packages.phase_convert_MOE.PhpMOEConverter

Bases: object

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)

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)

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

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

schrodinger.application.phase.packages.phase_convert_MOE.main()

Parses user options and runs driver.