Module phase_convert_MOE

Module for converting MOE *.ph4 hypotheses into Schrodinger Phase *.phypo format.

Classes

[hide private]

Feature
Feature(type, xyz, tolerance, permit, prohibit, projected_points)

PhpMOEConverter

Functions

[hide private]

(int, str)

convert_MOE_hypothesis_to_ct(ph4_filename)
Creates a Phase hypothesis from a MOE hypothesis file, returning the hypothesis ct and any conversion warnings.

argparser.ArgumentParser

get_parser()
Adds supported arguments to a parser object argparser.ArgumentParser.

check_parser_args(args)
Validates the user specified arguments.

main()
Parses user options and runs driver.

Variables

[hide private]

logger = log.get_output_logger(__file__)

MOE_PHASE_MAPPING = {'Acc': 'A', 'Ani': 'N', 'Aro': 'R', 'CN2'...

MOE_PROJ_PAIRS = {'Acc2': 'A', 'Don2': 'D', 'PiN': 'R'}

__package__ = 'schrodinger.application.phase.packages'

Function Details

[hide private]

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: (int, str)

tuple of Phase hypothesis ct and conversion warning message

get_parser()

Adds supported arguments to a parser object argparser.ArgumentParser.

Returns: argparser.ArgumentParser: The configured argument parser object

check_parser_args(args)

Validates the user specified arguments.

Parameters:

parser (Named tuple) - Named tuple of the user-specified command line options.
@rtype : bool, str

Returns:

tuple of validation success, and error message

Variables Details

[hide private]

MOE_PHASE_MAPPING

Value:

{'Acc': 'A',
 'Ani': 'N',
 'Aro': 'R',
 'CN2': 'P',
 'Cat': 'P',
 'Don': 'D',
 'Hyd': 'H',
 'HydA': 'H',
...