A collection of chemoinformatics and machine-learning software written in C++ and Python
Project description
🔥 RDKit Python Wheels
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.
Available Builds
OS | Arch | Bit | Conditions | 3.8 | 3.9 | 3.10 | 3.11 | 3.12 | CI |
---|---|---|---|---|---|---|---|---|---|
Linux | intel | 64 | glibc >= 2.28 (e.g., Ubuntu 18.04+, CentOS 6+, ...) | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions |
Linux | aarch64 | 64 | glibc >= 2.28 (e.g., Raspberry Pi, ...) | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Circle CI |
macOS | intel | 64 | >= macOS 10.13 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions |
macOS | armv8 | 64 | >= macOS 11, M1 hardware | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Cirrus CI 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=cp38-manylinux_x86_64 python3 -m cibuildwheel --platform linux --output-dir wheelhouse --config-file pyproject.toml
Replace cp38-manylinux_x86_64
with cp39-manylinux_x86_64
, cp310-manylinux_x86_64
, cp311-manylinux_x86_64
, or cp312-manylinux_x86_64
to build for different Python versions.
Project details
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Source Distributions
Built Distributions
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Hashes for rdkit-2024.3.5-cp39-cp39-manylinux_2_28_aarch64.whl
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