OCDocker.Docking.Future.Ledock module

Sets of classes and functions that are used to prepare Dock6 files and run it.

Usage:

import OCDocker.Docking.Dock6 as ocdock6

TODO: Finish this.

class OCDocker.Docking.Future.Ledock.Ledock(config_path, box_file, receptor, prepared_receptor_path, ligand, prepared_ligand_path, ledock_log, output_ledock, name='', overwrite_config=False, spacing=2.9)[source]

Bases: object

Ledock object with methods for easy run.

Parameters:

  • config_path (str) –

  • box_file (str) –

  • receptor (Receptor) –

  • prepared_receptor_path (str) –

  • ligand (Ligand) –

  • prepared_ligand_path (str) –

  • ledock_log (str) –

  • output_ledock (str) –

  • name (str) –

  • overwrite_config (bool) –

  • spacing (float) –

__init__(config_path, box_file, receptor, prepared_receptor_path, ligand, prepared_ligand_path, ledock_log, output_ledock, name='', overwrite_config=False, spacing=2.9)[source]

Constructor of the class Ledock.

Parameters:

  • configPath (str) – The path for the config file.

  • boxFile (str) – The path for the box file.

  • receptor (ocr.Receptor) – The receptor object.

  • preparedReceptorPath (str) – The path for the prepared receptor.

  • ligand (ocl.Ligand) – The ligand object.

  • preparedLigandPath (str) – The path for the prepared ligand.

  • ledockLog (str) – The path for the Ledock log file.

  • outputLedock (str) – The path for the Ledock output files.

  • name (str, optional) – The name of the Ledock object, by default “”.

  • spacing (float, optional) – The spacing between to expand the box, by default 2.9.

  • config_path (str) –

  • box_file (str) –

  • prepared_receptor_path (str) –

  • prepared_ligand_path (str) –

  • ledock_log (str) –

  • output_ledock (str) –

  • overwrite_config (bool) –

Return type:

None