OpenChem is a deep learning toolkit for Computational Chemistry with PyTorch backend. The goal of OpenChem is to make Deep Learning models an easy-to-use tool for Computational Chemistry and Drug Design Researchers.

You can read about in this publication DOI.

All code is available on GitHub https://github.com/Mariewelt/OpenChem.

Requires

• Modern NVIDIA GPU, compute capability 3.5 or newer.
• Python 3.5 or newer (we recommend Anaconda distribution)
• CUDA 9.0 or newer

numpy, pyyaml, scipy, ipython, mkl, scikit-learn, six, pytest, pytest-cov

The software is licensed under the MIT license