Open code, on your own infrastructure.
Discovery data is the project. ChemCellar is built so the group doing the science is the group holding the keys: you can read every line, and you decide where it runs.
Two ways to run it.
The sandbox is for finding out whether ChemCellar suits you. Self-hosting is for doing the work.
| SandboxHosted research preview | Self-hostedThe product | |
|---|---|---|
| Purpose | Try ChemCellar | Run your lab on it |
| Data | Public demo data only | Your data, on your servers |
| Confidential structures | Do not upload | Stay inside your network |
| Availability | Research preview, may be reset | Yours to operate |
| Sign-in | Provided | Your identity provider, through Duar |
What runs where.
Everything inside the boundary runs on your hardware. Nothing reports back to us.
Install it.
ChemCellar ships as published container images, and you choose which release to run. You bring Docker, Duar and an identity provider.
- Clone the repositoryIt holds the compose files and the
Makefile. - ConfigureCopy
.env.exampleto.env. Set the address of Duar, your identity provider, the database credentials and the release to run. - Start it
make prod-uppulls the images, runs the migrations and starts the stack. - Open itThe app is at
http://localhost:3000.
Requires Docker with Compose, and a running Duar: the separate open-source service that handles sign-in.
$ git clone https://github.com/sidxz/cellar $ cd cellar && cp .env.example .env # point it at Duar and your identity provider $ make prod-up ✔ postgres RDKit cartridge healthy ✔ migrate schema at head done ✔ backend :8000 ready ✔ frontend :3000 ready
Your data stays portable.
If you stop using ChemCellar, you keep everything you put into it.
EXPORTOpen formatsCSV, SDF, Excel and PDF, from any search.
BUNDLEThe whole environmentOne command writes the database and files to a bundle. Another restores it.
DATABASEStandard PostgreSQLYour data is readable with ordinary tools, with or without ChemCellar.
Read it, run it, change it.
ChemCellar is released under the AGPL-3.0 license. Issues and pull requests are welcome.