🔥 RDKit Python Wheels

This repository holds the code to build RDKit platform wheels for Linux, macOS, and Windows on Github Action and Circle CI. The wheels contain the compiled platform-specific dynamic libraries (*.so, *.dylib, and *.dll) and are available at PyPI. RDKit can easily be installed using

pip install rdkit

Please open an issue if you find something missing or not working as expected.

Available Builds

macOS Intel (x86_64) wheels are no longer built. The last available versions were 2024.3.5 (Python 3.8), 2025.9.2 (Python 3.9), and 2025.9.3 (Python 3.10-3.13).

Installation

PIP

python -m pip install rdkit
python -c "from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))"

uv

uv add rdkit
uv run python -c "from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))"

Local builds on Linux

cibuildwheel requires patchelf (apt install patchelf)

python3 -m pip install cibuildwheel

git clone https://github.com/kuelumbus/rdkit-pypi.git
cd rdkit-pypi

CIBW_BUILD=cp313-manylinux_x86_64 python3 -m cibuildwheel --platform linux --output-dir wheelhouse --config-file pyproject.toml

Replace * in cp*-manylinux_x86_64 with 310, 311, 312, 313, 314, or 315 to build for different Python