# 🔥 RDKit Python Wheels
This repository holds the code to build [RDKit](https://github.com/rdkit/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](https://pypi.org/project/rdkit/). RDKit can easily be installed using
```sh
pip install rdkit
```
**NOTE:** Older versions of RDKit might be available at the [`rdkit-pypi`](https://pypi.org/project/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.
[](https://pypi.python.org/pypi/rdkit/)
[](https://pypi.python.org/pypi/rdkit/)
[](https://pypi.python.org/pypi/rdkit/)
[](https://pypi.python.org/pypi/rdkit/)
## Available Builds
| OS | Arch | Bit | Conditions | 3.7 | 3.8 | 3.9 | 3.10 | 3.11 | 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 |
## Installation
### PIP
```bash
python -m pip install rdkit
python -c "from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))"
```
### [Poetry](https://python-poetry.org/)
```bash
poetry add rdkit
poetry run python -c "from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))"
```
## Local builds on Linux
`cibuildwheel` requires `patchelf` (`apt install patchelf`)
```bash
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.toml
```
Replace `cp37-manylinux_x86_64` with `cp38-manylinux_x86_64`, `cp39-manylinux_x86_64`, `cp310-manylinux_x86_64`, or `cp311-manylinux_x86_64` to build for different Python versions.
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"description": "# \ud83d\udd25 RDKit Python Wheels\n\nThis repository holds the code to build [RDKit](https://github.com/rdkit/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](https://pypi.org/project/rdkit/). RDKit can easily be installed using\n\n```sh\npip install rdkit\n```\n\n**NOTE:** Older versions of RDKit might be available at the [`rdkit-pypi`](https://pypi.org/project/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`.\n\nPlease open an issue if you find something missing or not working as expected.\n\n\n[](https://pypi.python.org/pypi/rdkit/)\n[](https://pypi.python.org/pypi/rdkit/)\n[](https://pypi.python.org/pypi/rdkit/)\n[](https://pypi.python.org/pypi/rdkit/)\n\n## Available Builds\n\n| OS | Arch | Bit | Conditions | 3.7 | 3.8 | 3.9 | 3.10 | 3.11 | CI |\n| ------- | ------- | --- | --------------------------------------------------- | --- | --- | --- | ---- | ---- | -------------- |\n| Linux | intel | 64 | glibc >= 2.17 (e.g., Ubuntu 16.04+, CentOS 6+, ...) | \u2714\ufe0f | \u2714\ufe0f | \u2714\ufe0f | \u2714\ufe0f | \u2714\ufe0f | Github Actions |\n| Linux | aarch64 | 64 | glibc >= 2.17 (e.g., Raspberry Pi, ...) | \u2714\ufe0f | \u2714\ufe0f | \u2714\ufe0f | \u2714\ufe0f | \u2714\ufe0f | Circle CI |\n| macOS | intel | 64 | >= macOS-11 | \u2714\ufe0f | \u2714\ufe0f | \u2714\ufe0f | \u2714\ufe0f | \u2714\ufe0f | Github Actions |\n| macOS | armv8 | 64 | >= macOS-11 (M1 hardware) | | \u2714\ufe0f | \u2714\ufe0f | \u2714\ufe0f | \u2714\ufe0f | Github Actions |\n| Windows | intel | 64 | | \u2714\ufe0f | \u2714\ufe0f | \u2714\ufe0f | \u2714\ufe0f | \u2714\ufe0f | Github Actions |\n\n## Installation\n\n### PIP\n\n```bash\npython -m pip install rdkit\npython -c \"from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))\"\n```\n\n### [Poetry](https://python-poetry.org/)\n\n```bash\npoetry add rdkit\npoetry run python -c \"from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))\"\n```\n\n## Local builds on Linux\n\n`cibuildwheel` requires `patchelf` (`apt install patchelf`)\n\n```bash\npython3 -m pip install cibuildwheel\n\ngit clone https://github.com/kuelumbus/rdkit-pypi.git\ncd rdkit-pypi\n\nCIBW_BUILD=cp37-manylinux_x86_64 python3 -m cibuildwheel --platform linux --output-dir wheelhouse --config-file pyproject.toml\n```\n\nReplace `cp37-manylinux_x86_64` with `cp38-manylinux_x86_64`, `cp39-manylinux_x86_64`, `cp310-manylinux_x86_64`, or `cp311-manylinux_x86_64` to build for different Python versions.\n",
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