RDKit bindings for Rust

Binding Progress

✅ RWMol, ROMol

✅ SmilesParse

✅ MorganFingerprint

✅ FMCS

Testing

• Currently tested on Mac OS X

Prerequisites

• Install dependency of boost: conda install -c conda-forge boost

References

• A new way to use the RDKit from other languages
• Test cases from Getting Started with the RDKit in Python
• Code structure follows libcurl bindings for Rust
• Rust <-> C++ relies on CXX — safe interop between Rust and C++

lib.rs:

Rust bindings to RDKit