4.5. ligandparam.stages.parmchk

class ligandparam.stages.parmchk.StageParmChk(name, inputoptions=None)[source]

Bases: AbstractStage

This is class to run parmchk on the ligand.

Methods

list_files_in_directory(directory)

List all the files in a directory.

print_docs()

Print the documentation for the stage.

append_stage

clean

execute

Initialize the StageGaussian class.

Parameters:

  • name (str) – The name of the stage

  • inputoptions (dict) – The input options for the stage

Methods

list_files_in_directory(directory)

List all the files in a directory.

print_docs()

Print the documentation for the stage.

append_stage

clean

execute
_abc_impl = <_abc._abc_data object>
_append_stage(stage: AbstractStage) → AbstractStage[source]

Appends the stage.

_clean()[source]

Clean the files generated during the stage.

_execute(dry_run=False)[source]

Execute the parmchk stage, which generates the frcmod file.

This stage will generate the frcmod file for the ligand using parmchk.

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