Test TUCAN with the ChEMBL compounds database

Snapshot generation using Snakemake in Docker

Build Docker image with all necessary dependencies:

docker build -t tucan/chembl-test - < Dockerfile

Run Snakemake to generate the snapshot file:

docker run -v $(pwd):/ChEMBL-test -it --rm tucan/chembl-test snakemake -j all --snakefile Snakefile_ChEMBL snapshot

Remove Docker image:

docker rmi tucan/chembl-test