IR teaching app

This repository allows deploying our IR teaching app which is a combination of our web service and a frontend developed in the visualizer library.

Deploying the app

You need to specify the port you want to use for frontend and the REST-API backend using the IR_NGINX_PORT environment variable. If you want to directly expose via HTTP, you can set the IR_NGINX_PORT to 80, for HTTPS you need to add SSL certificates (which you can get, for example, from letsencrypt) and use port 443.

Most conveniently, first clone the repo

git clone https://github.com/cheminfo-py/ir-teaching-app

Then start the docker-compose.

docker-compose up --build -d

It does not work

• You may need to check that you have the correct permissions to read and write the mounted folders. This can be an issue on security enhanced Linux

Updating the app (admins only)

To update the dependencies (which is normally not needed), run bash update_visualizer.sh from the root level of this repository. If you find some issues in the installation this is the first thing to fix.

Admin notes

The ngnix configuration has the following features:

• it proxies the requests to lib, github, and docs to the corresponding routes on lactame
• it caches requests

However, it uses a local version of the visualizer.

Updated the curated sets of molecules

To edit the view.json (e.g., to add new collections of molecules) you can use my.cheminfo.org. There with right click you have the paste view/copy view options. If you use a custom view.json you need to have it in the root of the argument and provide view.json as argument

bash update_visualizer.sh view.json

If you think you have an interesting series for the public deployment. Contact us.