A collection of chemoinformatics and machine-learning software written in C++ and Python
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
NOTE: Older versions of RDKit might be available at the rdkit-pypi PyPI repository (pip install rdkit-pypi). rdkit-pypi is the old name of this project at PyPI. Future RDKit versions will be available at the rdkit PyPI repository. Please update your dependencies, i.e., change rdkit-pypi to rdkit.
Please open an issue if you find something missing or not working as expected.
| OS | Arch | Bit | Conditions | 3.8 | 3.9 | 3.10 | 3.11 | 3.12 | 3.13 | CI |
|---|---|---|---|---|---|---|---|---|---|---|
| Linux | intel | 64 | glibc >= 2.28 (e.g., Ubuntu 18.04+, CentOS 6+, ...) | last: 2024.3.5 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions |
| Linux | aarch64 | 64 | glibc >= 2.28 (e.g., Raspberry Pi, ...) | last: 2024.3.5 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Circle CI |
| macOS | intel | 64 | >= macOS 10.13 | last: 2024.3.5 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions |
| macOS | armv8 | 64 | >= macOS 11, M1 hardware | last: 2024.3.5 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions |
| Windows | intel | 64 | last: 2024.3.5 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions |
python -m pip install rdkit
python -c "from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))"
poetry add rdkit
poetry run python -c "from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))"
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=cp39-manylinux_x86_64 python3 -m cibuildwheel --platform linux --output-dir wheelhouse --config-file pyproject.toml
Replace cp39-manylinux_x86_64 with cp310-manylinux_x86_64, cp311-manylinux_x86_64, or cp312-manylinux_x86_64 to build for different Python
FAQs
A collection of chemoinformatics and machine-learning software written in C++ and Python
We found that rdkit demonstrated a healthy version release cadence and project activity because the last version was released less than a year ago. It has 2 open source maintainers collaborating on the project.
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