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)

__class__

alias of builtins.type

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.application.phase.packages.phase_convert_MOE', 'createPhaseHypothesis': <function PhpMOEConverter.createPhaseHypothesis>, '_readMOEFile': <function PhpMOEConverter._readMOEFile>, '_formInputData': <function PhpMOEConverter._formInputData>, '_castMOEType': <function PhpMOEConverter._castMOEType>, '_extractPhaseSites': <function PhpMOEConverter._extractPhaseSites>, '_checkSiteProjectedPoints': <function PhpMOEConverter._checkSiteProjectedPoints>, '__dict__': <attribute '__dict__' of 'PhpMOEConverter' objects>, '__weakref__': <attribute '__weakref__' of 'PhpMOEConverter' objects>, '__doc__': None})

__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__

Initialize self. See help(type(self)) for accurate signature.

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__module__ = 'schrodinger.application.phase.packages.phase_convert_MOE'

__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__weakref__

list of weak references to the object (if defined)

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.