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.
- 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