DGL-LifeSci: Bringing Graph Neural Networks to Chemistry and Biology

DGL-LifeSci is a python package for applying graph neural networks to various tasks in chemistry and biology, on top of PyTorch, DGL, and RDKit. It covers various applications, including:

  • Molecular property prediction

  • Generative models

  • Reaction prediction

  • Protein-ligand binding affinity prediction

Free software

DGL-LifeSci is free software; you can redistribute it and/or modify it under the terms of the Apache License 2.0. We welcome contributions. Join us on GitHub.