PyDes-GPU is a Python-based molecular descriptor calculator that uses NVIDIA GPU
By leveraging multiprocessing and GPU on local computers, it processes 3D molecular structures (MOL2 format)
Provides interpretable and reproducible more than 123,000 molecular descriptors directly in CSV format.
Validated on diverse datasets, PyDes-GPU provides interpretable descriptors and deep information often missed by traditional descriptor tools.
Its cross-platform, standalone design and focus on big data generation making it a valuable resource for cheminformatics, machine learning, and structure-guided drug discovery.
For more details, please contact vijaymasand@gmail.com