DOK2ANY

Dok2any is a Python package designed to convert dok files generated by LeDock molecular docking software, a non-standard chemical structure file format unique for LeDock, to various other chemical structure formats using Openbabel.

Installation Steps:

Install the package using pip:

pip install dok2any

Dependencies:

• python (>= 3.10)
• openbabel-wheel

Usage:

The dok2any package provides a command-line script to perform DOK file conversions.

usage: dok2any [-h] -idok IDOK -oformat OFORMAT -odir ODIR

Convert DOK files to specified output format using Open Babel.

arguments:
  -h, --help                 show this help message and exit
  -idok IDOK, --idok IDOK    Path to the folder containing DOK files (required)
  -oformat OFORMAT, --oformat OFORMAT  Output format for conversion (e.g., mol2, pdb, sdf) (required)
  -odir ODIR, --odir ODIR    Path to the output directory (required)

Example Usage:

convert all the DOK files containing in a folder:

dok2any -idok data/dok_files/ -oformat sdf -odir data/converted_files/

This command will convert all DOK files in the data/dok_files/ folder to SDF format and save the output files in the data/converted_files directory.

convert a single DOK file:

dok2any -idok data/dok_files/ligand01.dok -oformat mol2 -odir data/converted_files/

This command will convert ligand01.dok file in the data/dok_files/ folder to MOL2 format and save the output files in the data/converted_files directory.

License:

dok2any is licensed under the MIT License. See the LICENSE file for more information.