Cheminformatics in Rust in 2025-2026: What Exists, What Doesn't, and Why
kent-tokyo
RDKit has been the dominant cheminformatics library since its open-source release in 2006. It is written in C++, wrapped in Python, and has accumulated nearly two decades of validated chemistry: SMILES and SMARTS parsing, multiple fingerprint types, 2D coordinate generation, 3D conformer generation, MMFF94 and UFF force fields, a PostgreSQL cartridge. Most cheminformatics pipelines assume it is present. In mid-2026, Rust's answer is rdkit-sys — bindings to RDKit's C++ CFFI interface — and a coll