# Cheminformatics with Tailscale Integration

![Cheminformatics with Tailscale](https://docs.api.naturalproducts.net/logo_big.png "Cheminformatics")

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**
    ```bash
    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
    ```bash
    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](https://docs.api.naturalproducts.net/introduction.html) for supplimental options

5. Start the Services navigate to `./ts-cheminformatics`
    ```bash
    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:
    ```bash
    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):
    ```yaml
    ports:
    - 8080:8080
    - 80:80
    ```
- Stopping the Services
    ```bash
    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:

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

## Troubleshooting
- Check container logs:
    ```bash
    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](https://docs.api.naturalproducts.net/introduction.html)
    - Cheminformatics [repository](https://github.com/Steinbeck-Lab/cheminformatics-microservice/)