4.5. ligandparam.stages.parmchk

class ligandparam.stages.parmchk.StageParmChk(stage_name: str, main_input: Path | str, cwd: Path | str, *args, **kwargs)[source]

This is class to run parmchk on the ligand.

Methods

`add_required`(filename)	Add a required file to the stage.
`execute`([dry_run, nproc, mem])	Execute the parmchk calcualtion to obtain the frcmod.
`list_files_in_directory`(directory)	List all the files in a directory.

append_stage
clean

execute(dry_run=False, nproc: int | None = None, mem: int | None = None) → Any[source]

Execute the parmchk calcualtion to obtain the frcmod.

Parameters:: dry_run (bool, optional) – If True, the stage will not be executed, but the function will print the commands that would
Return type:: None