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.