schrodinger.application.desmond.starter.generator.common module

schrodinger.application.desmond.starter.generator.common.is_fmp(input_fname: str) → bool

Return True if the input_fname is for an fmp file. Returns False otherwise.

schrodinger.application.desmond.starter.generator.common.find_fmpdb_file(args: schrodinger.application.desmond.starter.ui.cmdline.BaseArgs) → Optional[str]

Tries to find the fmpdb file’s name if it’s needed. If it cannot find, returns None and issues a warning message.

schrodinger.application.desmond.starter.generator.common.prepare_files_and_command_for_restart(args: schrodinger.application.desmond.starter.ui.cmdline.BaseArgs) → List[str]

Return a command for launching the restart multisim job. Exit if the multisim stage could not be found.

Parameters

args – Command line arguments.

schrodinger.application.desmond.starter.generator.common.prepare_files_and_command_for_fep_restart_extend(args: schrodinger.application.desmond.starter.ui.cmdline.FepArgs, edges: List[str], launcher_stage_name: str = 'fep_launcher')

exception schrodinger.application.desmond.starter.generator.common.RestartException

Bases: Exception

__init__(*args, **kwargs)

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.