OCDocker.Processing.Preprocessing.Prepare module

This module is responsible for digest processing.

It is imported as:

import OCDocker.Processing.Preprocessing.Prepare as ocprepare

OCDocker.Processing.Preprocessing.Prepare.prepare(paths, overwrite, archive, sanitize, spacing, all_boxes=False)[source]

Prepare the files to be used in the docking process.

Parameters:

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

  • overwrite (bool) – If True, the function will overwrite the files if they already exists.

  • archive (str) – The archive name. Options are [dudez, pdbbind].

  • sanitize (bool) – If True, the function will sanitize the molecules.

  • spacing (float) – The spacing value used to enlarge the radius of the sphere used in PLANTS file. Ranges from 0 to 1.

  • all_boxes (bool) –

Return type:

None