OCDocker.Docking.Future.Dock3 module

Sets of classes and functions that are used to prepare Dock3 files and run it.

TODO: Unfinished!!!

Usage:

import OCDocker.Docking.Dock3 as ocdock3

class OCDocker.Docking.Future.Dock3.Dock3(config_path, box_file, receptor, prepared_receptor_path, ligand, prepared_ligand_path, dock3_log, output_dock3, name='', overwrite_config=False, spacing=2.9)[source]

Bases: object

Dock3 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) –

  • dock3_log (str) –

  • output_dock3 (str) –

  • name (str) –

  • overwrite_config (bool) –

  • spacing (float) –

__init__(config_path, box_file, receptor, prepared_receptor_path, ligand, prepared_ligand_path, dock3_log, output_dock3, name='', overwrite_config=False, spacing=2.9)[source]

Constructor of the class Dock3.

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.

  • dock3Log (str) – The path for the Dock3 log file.

  • outputDock3 (str) – The path for the Dock3 output files.

  • name (str, optional) – The name of the Dock3 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) –

  • dock3_log (str) –

  • output_dock3 (str) –

  • overwrite_config (bool) –

Return type:

None