https://github.com/kuelumbus/rdkit-pypi
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
https://github.com/kuelumbus/rdkit-pypi
cheminformatics pypi pypi-package python python-library rdkit
Last synced: 3 months ago
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⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
- Host: GitHub
- URL: https://github.com/kuelumbus/rdkit-pypi
- Owner: kuelumbus
- License: mit
- Created: 2021-03-27T16:59:36.000Z (about 5 years ago)
- Default Branch: main
- Last Pushed: 2026-01-31T12:37:41.000Z (4 months ago)
- Last Synced: 2026-01-31T14:13:49.517Z (4 months ago)
- Topics: cheminformatics, pypi, pypi-package, python, python-library, rdkit
- Language: Python
- Homepage:
- Size: 381 KB
- Stars: 136
- Watchers: 10
- Forks: 20
- Open Issues: 6
-
Metadata Files:
- Readme: README.md
- License: LICENSE.md
Awesome Lists containing this project
README
# 🔥 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
```
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 | 3.8 | 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
```bash
python -m pip install rdkit
python -c "from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))"
```
### [uv](https://docs.astral.sh/uv/getting-started/installation/)
```bash
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`)
```bash
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