RDKit-Rust-ffi

This is a simple example of how to use RDKit from Rust using the cxx.rs.

A first implementation of RDKit in Rust was made here but it was taking to much time to rewrite every function in the wrapper C++ files. It turns out that we can call directly the C++ functions from RDKit and only change the ones that are needed.

This is an example with the Atom class. Almost all the functions are implemented and this was made in a few hours of work.

Installation

First you need to install Boost-python:

brew install rdkit

Then you can run the tests with:

cargo test