From the root of the repository, clone the MolDepictor repository.
cd MolGrapher
git clone [email protected]:DS4SD/MolDepictor.git
Build a Docker image
bash docker_build.sh
Copy the images to process to ./data/benchmarks/default/images/.
Run the image interactively
docker run -it --shm-size=2g molgrapher bash
Run MolGrapher
bash run.sh
Read predictions
less ../../../data/predictions/default/smiles.jsonl