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 publishwithout--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 cleanand retry withcargo build -vv)