rdkit-pypi
rdkit-pypi copied to clipboard
kuelumbus
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
🔥 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
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 RDKit at PyPi. Future RDKit versions will be available at the rdkit PyPi repository. Please update your depenencies.
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 |
Installation
PIP
python -m pip install rdkit
python -c "from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))"
Poetry
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)
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, and cp310-manylinux_x86_64 to build for other python versions.
kuelumbus