RDKit-rs
Chemistry infrastructure in Rust — from molecular parsing to full-text structure search.
The rdkit-rs organization builds safe, fast, open-source tools for cheminformatics on top of RDKit and the Rust ecosystem.
Projects
Safe Rust bindings for the RDKit C++ library. Parse SMILES and molblocks, normalize molecules, compute fingerprints, enumerate tautomers, calculate descriptors — all with Rust’s memory safety guarantees and zero garbage collection overhead.
use rdkit::{Properties, ROMol};
let mol = ROMol::from_smile("c1ccccc1C(=O)NC").unwrap();
let properties = Properties::new();
let computed = properties.compute_properties(&mol);
assert_eq!(*computed.get("NumAtoms").unwrap(), 19.0);
A chemical structure search engine built on Tantivy and rdkit-rs. Index millions of molecules and search by substructure, superstructure, exact match, or similarity. Ships as a REST API with Swagger UI, a CLI for batch operations, and a Docker image ready to run.
We’re working to make Cheminee a first-class plugin inside Quickwit, bringing S3-backed storage, elastic compute scaling, and the full Quickwit operational model to chemical search.
Get Started
Install the Rust crate:
[dependencies]
rdkit = "0.4"
Or run Cheminee in Docker:
docker run --rm -p 4001:4001 ghcr.io/rdkit-rs/cheminee:latest
Then visit localhost:4001 for the Swagger UI.