C and Rust wrappers for RDKit
I have not been able to get this to work with an RDKit installed with conda, so you must currently build RDKit yourself. To build from source, run this somewhere on your computer:
git clone --depth 1 https://github.com/rdkit/rdkit
cd rdkit
mkdir build
cd build
cmake .. -DRDK_BUILD_INCHI_SUPPORT=ON
make # optionally with -j and however many CPUs you want to give it
rdkit-sys
includes InChi key support, so you must compile RDKit with InChi
support enabled.
The build script should take care of building the shared library and including
the absolute path in the binary itself via rpath
linker arguments. However, it
does require the environment variable RDROOT
to be set to locate the RDKit
libraries and header files from the steps above. Probably the easiest way to do
this is to add a Cargo config file in .cargo/config.toml
in your project:
[env]
RDROOT = "/path/to/your/rdkit"
But you can also prefix your Cargo commands with RDROOT=/path/to/rdkit
or
however else you like to set environment variables.