Installation instructions

General installation

In order to get started you need to clone the repository to your local folder and install the requirements. We recommend installation using Anaconda:

git clone https://github.com/Mariewelt/OpenChem.git
cd OpenChem
conda create --name OpenChem python=3.7
conda activate OpenChem
conda install --yes --file requirements.txt
conda install -c rdkit rdkit nox cairo
conda install pytorch torchvision -c pytorch
pip install -e

Installation with Docker

Alternative way of installation is with Docker. We provide a Dockerfile, so that 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. If you are new to Docker, you could checkout this tutorial.

First you need to install docker and nvidia-docker. Follow docker and nvidia-docker instructions.

Then you need to clone the OpenChem repository to your desired local folder by:

git clone https://github.com/Mariewelt/OpenChem.git
cd OpenChem

Then run the following command:

docker build . -f Dockerfile

Execution of this command may take some time. After it’s finished you will see a message similar to this one:

Successfully built a40247366e78

Now you can start you docker container with nvidia-docker by running:

nvidia-docker run -i -t a40247366e78

Inside you docker container you will have everything you need to start building models with OpenChem.