This project is the beginning of an effort to create bindings to the Open Source C++ cheminformatics toolkit RDKit for the Rust programming language. The bindings are completely manual and are making heavy use of the cpp crate. More than everything, for me this is an excercise in learning Rust, which means, that these bindings are probably of limited use for others.
Creating the manual bindings is really quite laborious.
A similar attempt using the Nim language was actually much less painful.
The major roadblock encountered so far was the inability to pass a C++ string to Rust.
Because of the volatility of the C++ std::string, this was not even possible to do via a C string pointer (c_str()).
The workaround was to allocate a temporary char buffer (of fixed size!) and copy the C++ string into it (see Mol::to_smiles()).
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