4.6. ligandparam.stages.leap

class ligandparam.stages.leap.StageLeap(name, inputoptions=None)

Bases: AbstractStage

This class is used to run a basic leap calculations on the ligand.

Parameters:

• name (str) – The name of the stage

• inputoptions (dict) – The input options

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

Appends the stage.

_clean()

Clean the files generated during the stage.

_execute(dry_run=False)

Setup the leap calculations to produce the off file.

This function will generate the leap input file and then call tleap to generate the off (library) file with parameters for the ligand.

Parameters:

dry_run (bool, optional) – If True, the stage will not be executed, but the function will print the commands that would