surge

Webservice allowing to generate structural isomers using surge based on a molecular formula.

Surge source code is available at: https://github.com/StructureGenerator/surge

Installation

This project runs as a Docker container. Pick one of the two deployment modes below — both expect a local .env file.

1. Prepare the .env file

git clone https://github.com/cheminfo/surge
cd surge
cp .env.example .env

Edit .env if you want to change the service PORT (default 31228). TUNNEL_TOKEN is only needed for the Cloudflare Tunnel deployment (see below).

2. Choose an image source

All example compose files list both image: ghcr.io/cheminfo/surge:latest and build: . on the service. Pick one of the two commands at deploy time:

• Released image (recommended): docker compose pull && docker compose up -d
• Build locally from the current checkout: docker compose up -d --build

Plain docker compose up -d also works — it uses a previously pulled or built image if one exists, and falls back to building if none is present.

3a. Standard deployment (port published on the host)

cp compose.example.yaml compose.yaml
docker compose pull && docker compose up -d   # or: docker compose up -d --build

The service is then reachable at http://localhost:31228/ (or whatever PORT you set).

3b. Cloudflare Tunnel deployment (public HTTPS, no host port)

Use this to expose the service on the public internet through a Cloudflare Tunnel — no inbound firewall port, no TLS certificate to manage.

cp compose.example.cloudflared.yaml compose.yaml
docker compose pull && docker compose up -d   # or: docker compose up -d --build

One-time setup in the Cloudflare dashboard (https://dash.cloudflare.com):

1. Networking → Tunnels → Create a tunnel, pick the Cloudflared connector type, give it a name, save.
2. Copy the tunnel token shown on the next screen into .env as TUNNEL_TOKEN=….
3. Open the tunnel → Published applications tab → Add application:
   • Hostname: surge.lactame.com (or any subdomain you control).
   • Service type: HTTP
   • URL: surge:31228 (the compose service name and the PORT from .env).

Restart with docker compose up -d after editing .env.

Local development

git clone https://github.com/cheminfo/surge
cd surge
npm install
npm run dev

The server reads PORT from the environment and defaults to 31228.

License

MIT

surge is subject to its own license: https://github.com/cheminfo/surge/blob/main/LICENSE