OpenChemΒΆ

OpenChem is a deep learning toolkit for Computational Chemistry with PyTorch backend.

Main features

  • Modular design with unified API, so that modulescan be easily combined with each other.

  • OpenChem is easy-to-use: new models are built with only configuration file.

  • Fast training with multi-gpu support.

  • Utilities for data preprocessing.

  • Tensorboard support.

API documentation.