PaDEL-robust provides a robust Python wrapper for the PaDEL-Descriptor molecular descriptor calculation software.

This code is based on the PaDELPy package and uses a small subset of functions optimized for a better performance.

Download zipped code or clone the repository:

$ git clone https://github.com/Sciencealone/padel_robust

PaDEL-Descriptor is bundled into PaDEL-robust.

Make sure Java JRE version 6+ is installed.

Install the needed packages and versions (tqdm and psutil) according to requirements.txt file.

Project was tested with Python 3.9 (Windows 10).

Example of the usage provided in file example.py.

To report problems with the software or feature requests, make an issue containing any related information (error messages, OS, environment, Python version, etc.).

For additional support/questions, contact Mikhail Markovsky ([email protected]).