🔥 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
| OS | Arch | Bit | Conditions | 3.8 | 3.9 | 3.10 | 3.11 | 3.12 | 3.13 | 3.14 | CI |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Linux | intel | 64 | glibc >= 2.28 (e.g., Ubuntu 18.04+, CentOS 6+, ...) | last: 2024.3.5 | last: 2025.9.2 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions |
| Linux | aarch64 | 64 | glibc >= 2.28 (e.g., Raspberry Pi, ...) | last: 2024.3.5 | last: 2025.9.2 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Circle CI |
| macOS | intel | 64 | >= macOS 10.15 | last: 2024.3.5 | last: 2025.9.2 | last: 2025.9.3 | last: 2025.9.3 | last: 2025.9.3 | last: 2025.9.3 | last: 2025.9.3 | Github Actions |
| macOS | armv8 | 64 | >= macOS 11, M-Hardware | last: 2024.3.5 | last: 2025.9.2 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions |
| Windows | intel | 64 | last: 2024.3.5 | last: 2025.9.2 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions |
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, or 314 to build for different Python
Download files
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Source Distributions
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Built Distributions
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