Another POC project to create bindings to the C++ cheminformatics toolkit RDKit for the Rust programming language.
Like with rdkit_rust the goal is to bind directly to the C++ library, not via a CFFI layer.
This project uses the CXX crate to generate the bindings, which is still a very manual effort, but seems to have less limitations than cpp (so far).
More than everything, for me this is an excercise in learning Rust, which means, that these bindings are probably of limited use for others. Until the bindings are in a more mature state, I am also not really looking for contributions, but definitely feel free to re-use the code.
The bindings in their current state do work on Linux, but not much functionality has been wrapped, yet. Please have a look at the tests for what is available.
In order to compile this project, you need to have a conda installation of the RDKit and define the environment variable RDKIT_CONDA with the path to it, e.g. in ~/.profile:
export RDKIT_CONDA=/home/pahl/anaconda3/envs/chem
In addition, you will need the Rust toolchain and a C compiler (e.g. gcc). After downloading this project, the tests can then be executed in the following way:
$ LD_LIBRARY_PATH=$RDKIT_CONDA/lib cargo test