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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.
Install the package using pip:
pip install dok2any
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)
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.
dok2any is licensed under the MIT License. See the LICENSE file for more information.
FAQs
Convert DOK files to various chemical structure formats using Open Babel.
We found that dok2any demonstrated a healthy version release cadence and project activity because the last version was released less than a year ago. It has 1 open source maintainer collaborating on the project.
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