🔥 RDKit Python Wheels
This repository holds the code to build RDKit platform wheels for Linux, macOS, and Windows. The wheels contain the platform-specific dynamic libraries (*.so, *.dylib, and *.dll) and are available at PyPi. You can install RDKit using pip (pip install rdkit-pypi).
Please open an issue if you find something missing or not working as expected.
Available Builds
| OS | Arch | Bit | Conditions | 3.7 | 3.8 | 3.9 | 3.10 | CI |
|---|---|---|---|---|---|---|---|---|
| Linux | intel | 64 | glibc >= 2.17 (e.g., Ubuntu 16.04+, CentOS 6+, ...) | Github Actions | ||||
| Linux | aarch64 | 64 | glibc >= 2.17 (e.g., Raspberry Pi, ...) | Circle CI | ||||
| macOS | intel | 64 | >= macOS-11 | Github Actions | ||||
| macOS | armv8 | 64 | >= macOS-11 (M1 hardware) | Github Actions | ||||
| Windows | intel | 64 | Github Actions |
Install RDKit from PyPi
PIP
python -m pip install rdkit-pypi
python -c "from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))"Poetry
poetry add rdkit-pypi
poetry 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=cp37-manylinux_x86_64 python3 -m cibuildwheel --platform linux --output-dir wheelhouse --config-file pyproject.tomlReplace cp37-manylinux_x86_64 with cp38-manylinux_x86_64, cp39-manylinux_x86_64, and cp310-manylinux_x86_64 to build for other python versions.