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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. 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.

PyPI version shields.io PyPI download month PyPI download day GitHub stars

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.

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