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

FEP+ solubility command line UI

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

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

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

__init__(opt: argparse.Namespace)¶

check_duplicate_titles(sts: List[schrodinger.structure._structure.Structure])¶

check_ppj()¶

Raise a warning if restarting and trying to set ppj.

generate_jobname()¶: If the JOBNAME was not set and this is a new job, automatically generate a job name.

set_mps_factor(val)¶: Set the mps oversubcription factor. If val is auto, the mps factor will be determined automatically. Otherwise it is set directly, and should have an int value. 0 is treated equivalently to the value 1.

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.