Cheminformatics with Tailscale Integration

This project sets up a Cheminformatics instance with Tailscale VPN integration using Docker Compose. It creates a secure, private network connection for your Cheminformatics instance using Tailscale.

** IMPORTANT NOTE **

Due to the somewhat atypical nature of this project and the current lack of multi-arch images available in public registries this deployment requires more configuration and depends on a local build of the images to ensure a reliable deployment.

Prerequisites

• Docker and Docker Compose installed on your system
• A Tailscale account and auth key (get one from https://login.tailscale.com/admin/authkeys)
• Tailscale SSL certs are enabled in the admin page.
• Basic understanding of Docker and networking concepts

Project Structure

ts-cheminformatics/
├── docker-compose.yml
├── tailscale/
│   ├── tailscale-data/                 # Persistent Tailscale state
│   └── config/                         # Tailscale configuration files
└── cheminformatics-microservice/       # Cheminformatics Source Code

Setup Instructions

1. Clone the Repository

   git clone https://gitea.damconsulting.llc/DAM/ts-cheminformatics
   cd ts-cheminformatics
   git clone https://github.com/Steinbeck-Lab/cheminformatics-microservice.git
   

2. Create Required Directories

   mkdir -p tailscale/tailscale-data
   

3. Configure Tailscale

   • Replace {{YOUR_TAILSCALE_AUTHKEY}} in the docker-compose.yml with your actual Tailscale auth key
   • Optionally, update the file in tailscale/config/serve.json if you need specific Tailscale serve configurations
     • CAUTION: Changing "${TS_CERT_DOMAIN}:443": false to true will expose the service to the internet

4. Configure Cheminformatics

   • At the end of ./ts-cheminformatics/cheminformatics-microservice/Dockerfile change --port 80 to --port 8080
   • See the documentation for supplimental options

5. Start the Services navigate to ./ts-cheminformatics

   docker compose up --build -d
   

6. Wait for Certificate to propagate [~2m]

7. Login

   • After starting the services your service should be available via tailnet at https://cheminformatics.{{YOUR_TAILNET_DOMAIN}}.ts.net ie https://cheminformatics.tail12345.ts.net/
   • Your backend api is available at http://cheminformatics.tail12345.ts.net:8080/

Services

cheminformatics-ts (Tailscale)

• Runs Tailscale VPN client
• Image: tailscale/tailscale:latest
• Container name: cheminformatics-ts
• Hostname: cheminformatics
• Requires NET_ADMIN and SYS_MODULE capabilities
• Persists state in ./tailscale/tailscale-data
• Uses configuration from ./tailscale/config

cheminformatics-backend

• Depends on cheminformatics-ts service

cheminformatics-frontend

• Depends on cheminformatics-ts service

Usage

• After starting the services your service should be available via tailnet at https://cheminformatics.{{YOUR_TAILNET_DOMAIN}}.ts.net ie https://cheminformatics.tail12345.ts.net/
• To manually get the Tailscale IP/hostname of your container:

  docker logs cheminformatics-ts
  

  Look for the Tailscale IP address in the logs.

Optional Features

• Uncomment and adjust the ports mapping if you need direct access (without Tailscale):

  ports:
  - 8080:8080
  - 80:80
  

• Stopping the Services

  docker compose down
  

• Connect to Prometheus

  assuming you already have a prometheus instance in your tailnet add the following to your prometheus.yml configuration file:

  - job_name: 'cheminformatics'
  scrape_interval: 10s
  metrics_path: /metrics
  static_configs:
      - targets: ['cheminformatics:8080']
  

Troubleshooting

• Check container logs:

  docker logs cheminformatics-ts
  docker logs cheminformatics-backend
  docker logs cheminformatics-frontend
  

• Ensure your Tailscale auth key is valid and not expired
• Verify the configuration files have proper permissions
• Make sure required directories exist before starting

Notes

• The Cheminformatics service uses the Tailscale service's network stack via network_mode: service:cheminformatics-ts
• Direct port mapping is disabled by default as Tailscale handles the networking
• Services restart automatically unless explicitly stopped
• For more information:
  • Tailscale documentation: https://tailscale.com/kb/
  • Cheminformatics documentation
  • Cheminformatics repository