Dockerfiles for building various flavours of Jupyter notebook
- Minimal notebook with latest RDKit release Dockerfile-rdkit-release-latest
- Minimal notebook with latest RDKit beta Dockerfile-rdkit-beta (Look at the deatils in Anaconda for what this currently relates to)
NOTE: these Docker images are quite large and take some time to download!
Launch Jupyter with a command like this:
docker run -p 8888:8888 -e NB_UID=501 -e NB_GID=20 --user root -v /path/to/your/jupyter_notebooks/:/home/jovyan/work informaticsmatters/rdkit_jupyter start-notebook.sh
The NB_UID and NB_GID are specified so that files are created as your user ID. Adjust the values accordingly to match your user ID and group. The --user root is needed to allow the NB_UID and NB_GID to be specified.
Adjust /path/to/your/jupyter_notebooks to the location where yoy want your notebooks to be located on the host machine.
When you run this command a link with a token is written to the console. Open this in your web browser and you should be up and running.
NOTE: this approach is not suitable for publically facing machines. Additional security measures need to be put in place. See the Jupyter docs for more on this.