OpenChem

OpenChem

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.

Main features

Documentation

Check out OpenChem documentation here.

Supported functionality

Tasks:

Data types

Modules:

We are working on populating OpenChem with more models and other building blocks.

Installation

Requirements

In order to get started you need:

General installation

If you installed your Python with Anacoda you can run the following commands to get started:

git clone https://github.com/Mariewelt/OpenChem.git
cd Openchem
conda install --yes --file requirements.txt
conda install -c rdkit rdkit nox cairo
conda install pytorch torchvision -c pytorch
pip install tensorflow-gpu

If your CUDA version is other than 9.0, check Pytorch and Tensorflow websites for different installation instructions.

Installation with Docker

Alternative way of installation is with Docker. We provide a Dockerfile, so you can run your models in a container that already has all the necessary packages installed. You will also need nvidia-docker in order to run models on GPU.

Acknowledgements

OpenChem is sponsored by the University of North Carolina at Chapel Hill and NVIDIA Corp.

UNC NVIDIA