schrodinger.test.stu.desmond_workup_utils module

class schrodinger.test.stu.desmond_workup_utils.DesmondCustomWorkup(workup_func: Callable, workup_args: Dict)

Bases: object

Class to store custom arguments for a workup which does not take in the standard config data.

Variables

  • workup_func (Callable) – the custom workup to call

  • workup_args (Dict) – the arguments to the custom workup

__init__(workup_func: Callable, workup_args: Dict)
schrodinger.test.stu.desmond_workup_utils.append_to_log_file(workup_path: pathlib.Path, msg: str)
schrodinger.test.stu.desmond_workup_utils.run_and_handle_desmond_workups(workup_functions: Union[Callable[[Dict, str], bool], Callable[[Dict], bool], schrodinger.test.stu.desmond_workup_utils.DesmondCustomWorkup], config_data: Dict, workup_log_path: pathlib.Path, run_type: Optional[str] = None) → bool

Runs and logs workup functions.

Parameters

  • workup_functions – the list of workup functions to run

  • config_data – loaded test config data to be passed into workup functions as an argument

  • workup_log_path – path to the workup log file

  • run_type – the current run_type, if running incremental workups

Returns

whether all workups ran successfully

schrodinger.test.stu.desmond_workup_utils.check_multisim_log_after_run(config_data: Dict, run_type: str)

Asserts that the proper number of new compounds were logged, as well as that the multisim run was fully completed.

Parameters

  • config_data – loaded data from input config file, containing test info

  • run_type – the current run_type of the test

Raises

AssertionError if incorrect number of compounds found, or multisim not completed

schrodinger.test.stu.desmond_workup_utils.check_desmond_fep(config_data: Dict)

Preform standard desmond checks on the output msj and fmp from an FEP job.

Parameters

config_data – loaded data from input config file, containing test info

Raises

AssertionError if fep results are inaccurate

schrodinger.test.stu.desmond_workup_utils.check_fmp_mae_and_structure_titles(config_data: Dict)

Runs fmp_to_mae on the output fmp file, and compares generated titles against expected titles.

Parameters

config_data – loaded data from input config file, containing test info

Raises

AssertionError if expected titles do not match those in the mae

schrodinger.test.stu.desmond_workup_utils.check_expected_files(config_data: Dict, run_type: str)

Checks specified run folder for expected output files (which are listed in the input config)

Parameters

  • config_data – loaded data from input config file, containing test info

  • run_type – the current run_type of the test

Raises

AssertionError if expected files not found