OCDocker.Processing.Dock module

This module is responsible for docking running.

It is imported as:

import OCDocker.Processing.Dock as ocdock

OCDocker.Processing.Dock.run_dock(paths, archive, dockingAlgorithm, overwrite, digestFormat, all_boxes=False)[source]

Run the docking software in parallel or not, based on the multiprocessing flag and input path.

Parameters:

  • paths (List[Tuple[str, List[str]]] | Tuple[str, List[str]]) – The list of directories or the directory to be processed.

  • archive (str) – Which archive will be processed [dudez, pdbbind].

  • dockingAlgorithm (str) – Which docking algorithm will be used [vina, smina, plants].

  • digestFormat (str) – Which digest format will be used [json].

  • overwrite (bool) – If the docking output already exists, should it be overwritten?

  • all_boxes (bool) –

Return type:

int

OCDocker.Processing.Dock.run_docking(paths, archive, dockingAlgorithm, overwrite, digestFormat, all_boxes=False)

Run the docking software in parallel or not, based on the multiprocessing flag and input path.

Parameters:

  • paths (List[Tuple[str, List[str]]] | Tuple[str, List[str]]) – The list of directories or the directory to be processed.

  • archive (str) – Which archive will be processed [dudez, pdbbind].

  • dockingAlgorithm (str) – Which docking algorithm will be used [vina, smina, plants].

  • digestFormat (str) – Which digest format will be used [json].

  • overwrite (bool) – If the docking output already exists, should it be overwritten?

  • all_boxes (bool) –

Return type:

int