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27 changes: 19 additions & 8 deletions README.md
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# CCPBioSim Docking Workshop

[![build](https://github.com/ccpbiosim/docking-workflow/actions/workflows/build.yaml/badge.svg?branch=main)](https://github.com/ccpbiosim/docking-workflow/actions/workflows/build.yaml)
[![ci](https://github.com/ccpbiosim/docking-workflow/actions/workflows/build.yaml/badge.svg?branch=main)](https://github.com/ccpbiosim/docking-workflow/actions/workflows/build.yaml)
[![latest](https://img.shields.io/badge/dynamic/json?url=https%3A%2F%2Fccpbiosim.github.io%2Fworkshop.json&query=%24.containers.docking-workflow.latest&labelColor=grey&logo=github&logoColor=white&label=latest&color=purple)](https://github.com/ccpbiosim/docking-workflow/pkgs/container/docking-workshop)
[![issues](https://img.shields.io/github/issues/ccpbiosim/docking-workflow?logo=github&labelColor=grey)](https://github.com/CCPBioSim/docking-workflow/issues)
[![pr](https://img.shields.io/github/issues-pr/ccpbiosim/docking-workflow?logo=github&labelColor=grey)](https://github.com/CCPBioSim/docking-workflow/pulls)

This workshop source repository contains the build recipe for a docker container derived from the CCPBioSim JupyterHub image. This container adds the necessary software packages and notebook content to form a deployable course container.

This is a repository for a set of Jupyter notebooks to create a workflow for docking ligands to multiple protein receptors and analysing the results.

Expand All @@ -20,19 +25,25 @@ If results are published, please cite all of the software that you used.
https://vina.scripps.edu/manual/#citation
https://www.rbvi.ucsf.edu/chimerax/docs/credits.html

## Docker
## How to Use

This container is derived from the CCPBioSim JupyterHub image. This container
adds the necessary software packages and notebook content to form a deployable
course container. The source content for this course can be found at
https://github.com/CCPBioSim/docking-workflow
This training course is deployed on the [CCPBioSim](www.ccpbiosim.ac.uk) website via our cloud infrastructure, however you can deploy on your own machine with docker.

## How to Use
Pull the container from our repository::

docker pull ghcr.io/ccpbiosim/docking-workflow:latest

In our containers we are using the JupyterHub default port 8888, so you should
forward this port when deploying locally::

docker run -p 8888:8888 ghcr.io/ccpbiosim/docking-workshop:latest
docker run -p 8888:8888 ghcr.io/ccpbiosim/docking-workflow:latest

## Authors

Workshop Content Authors:

- Geoffrey Wells

## Contact

Please direct all questions and feedback to [Geoffrey Wells](mailto:[email protected])