2 releases
0.1.1 | Apr 12, 2023 |
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0.1.0 | Mar 2, 2023 |
#972 in Science
93 downloads per month
Used in 2 crates
26KB
554 lines
rdk-rs
🚀 Getting started
rdk-rs looks for dynamically linked (.so) files in the $CONDA_PREFIX/lib/
directory within the conda installation of RDKit. To get up and running, simply run the following commands:
- 🐍 Install the latest conda distribution for your OS (we recommend mini/mambaforge)
- 📦 Create a conda environment that includes a stable version of RDKit by running the commands below and activate it. Feel free to change the environment name
rdkit-env
to whatever you want / use a different (supported) Python version.
mamba create -c conda-forge python=3.10 -n rdkit-env
conda activate rdkit-env
conda install -c conda-forge rdkit
- 🔗 Dynamically link the RDKit binaries we just downloaded, for example on Linux you would run the following:
export LD_LIBRARY_PATH=$CONDA_PREFIX/lib
and on macOS:
export DYLD_FALLBACK_LIBRARY_PATH=$CONDA_PREFIX/lib
NOTE: The conda environment containing the RDKit installation must be active for $CONDA_PREFIX to contain the right path.
Dependencies
~0.6–3MB
~46K SLoC