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.