Build the docker image
docker-compose build jaqpot
Enter the container:
docker run -it --rm -v $PWD:$PWD -w $PWD -u 1000:1000 informaticsmatters/vs-jaqpot:latest bash
Set the environment variable for the API
export JAQPOT_API_KEY=...
Check it runs:
./jaqpot_model_exec.py --help
Run a model:
./jaqpot_model_exec.py -i data/100.smi -m K1J1JzuZJxjY1q8YCD3h