schrodinger.application.desmond.starter.ui.fep_solubility module¶

FEP+ solubility command line UI

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.desmond.starter.ui.fep_solubility.FepSolubilityArgs(opt: argparse.Namespace)¶

Bases: schrodinger.application.desmond.starter.ui.cmdline.FepArgs

PROGRAM_NAME: str = 'FEP Solubility'¶

SUPPORTED_FEP_TYPES: List[str] = ['solubility']¶

copy_parser_attributes(opt: argparse.Namespace)¶: Copy parser options (e.g: time, buffer, …) from opt to self. Subclass needs to call this method in __init__

validate() → List[str]¶

Validate the parameters for FEP+ solubility command line UI

Returns: a list of error messages for invalid parameters

get_time_for_leg(leg_type: str) → Optional[float]¶: Get simulation time for FEP leg. Implemented in subclasses of FepArgs.

schrodinger.application.desmond.starter.ui.fep_solubility.ui(argv: List[str]) → schrodinger.application.desmond.starter.ui.fep_solubility.FepSolubilityArgs¶

Parse the arguments and return an object containing the values.

Parameters: argv – List of command line arguments
Returns: Parsed command line options