ReplaceR is a webapp that suggests R group and linker replacements based on observed replacements in the literature (as extracted by ChEMBL).

The URL for the webapp is https://baoilleach.github.io/replacer/. The landing page has a more detailed explanation with links to other resources.

ReplaceR runs entirely in the browser (i.e. there is no backend), except for the depictions which are outsourced to CDK Depict (https://www.simolecule.com/cdkdepict/depict.html).

To run everything locally you need a web server, an instance of CDK Depict and a single line change to the codebase.

1. Start up CDK Depict via Docker. You may need to adapt the following instructions which are for Ubuntu 22.04 (via Tuomo Kalliokoski):

   sudo apt install docker.io
   # add yourself to the docker group in /etc/group
   docker pull simolecule/cdkdepict
   docker run -p 8081:8080 simolecule/cdkdepict
   

2. Check out the code and update the reference to CDK Depict:

   git clone https://github.com/baoilleach/replacer
   # edit the first line of replacer/static/js/replacer.js
   #    CDK_DEPICT_URL = http://localhost:8080
   

3. Serve it via a proper webserver (Apache/Nginx) or as follows:

   python3 -m http.server 8000
   # visit http://localhost:8000 in your browser