patlewig/genra-py repository overview

The image contains the scipy Jupyter notebook, RDKit and a pip installable version of genra-py (https://github.com/i-shah/genra-py/⁠). The intent is to facilitate an easier means of running Generalised Read-Across (GenRA) for python computations in a self contained environment.

In a terminal type:

docker run --rm -p 8888:8888 -e JUPYTER_ENABLE_LAB=yes --user $(id -u):$(id -g) --group-add users -v "$PWD":/home/jovyan patlewig/genra-py

Copy/paste the resulting url link into a new browser window. This should start the Jupyter lab session from your current working directory.

See the genra-py github repository to extract the docker-compose file (genra-docker-compose.yml) for an easier means of starting and stopping a container based on this image.