rdk 0.1.1

Rust wrappers for the RDKit C++ front-end
Documentation

rdk-rs

License Latest version Conda CI

Change Log

:rocket: Getting started

rdk-rs looks for dynamically linked (.so) files in the $CONDA_PREFIX/lib/ directory within the conda installation of RDKit. To get up and running, simply run the following commands:

  1. :snake: Install the latest conda distribution for your OS (we recommend mini/mambaforge)
  2. :package: Create a conda environment that includes a stable version of RDKit by running the commands below and activate it. Feel free to change the environment name rdkit-env to whatever you want.
mamba create -c conda-forge python=3.8 -n rdkit-env
conda activate rdkit-env
conda install -c conda-forge rdkit
  1. :link: Dynamically link the RDKit binaries we just downloaded, for example on Linux you would run the following:
export LD_LIBRARY_PATH=$CONDA_PREFIX/lib/

NOTE: The conda environment containing the RDKit installation must be active for $CONDA_PREFIX to contain the right path.