rdkit-sys

RDKit-Sys

Rust code that binds to the C++ rdkit library!

How does it work?

RDKit is a C++ mega-library, full of cheminformatics wisdom. We don't want to rewrite RDKit in Rust, we should instead meet somewhere in the middle and "bridge" Rust to C++ through some wrappers.

The goal is to do 1-1 bindings with the C++ library, exposing all the classes as we need them. The goal is not to create a high-level functionality like the MinimalLib (cffiwrapper). Our goal is to expose the building blocks. If you're looking for idiomatic Rust, check out the rdkit crate.

Prerequisites

On Mac:

brew install rdkit

Also known to work with conda-managed RDKit, be sure to set the dynamic-linking-from-conda feature. Not as tested, please open an issue if you have a hard time.

Testing

Or just run the test suite:

cargo test

TODO

• figure out how to cargo publish without --no-verify (otherwise it detects changes outside of OUTDIR)
• specify path to RDKit's cffiwrapper.h and all required search paths for other dependent headers
• use conditional rebuild logic to make the library build experience more reliable (for now, if you get stuck, try cargo clean and retry with cargo build -vv)

Related Documentation

• https://www.rdkit.org/docs/cppapi/index.html
• https://cxx.rs/

Prior art

• https://github.com/apahl/rdkit_cxx
• rdkafka's excellent librdkafka build.rs
• https://iwatobipen.wordpress.com/2022/01/29/use-rdkit-from-rust-rdkit-rdkitcffi-rust/
• an attempt at using rdkit in rust but without docs on how to build rdkit