rdkit 2023.3.1

A collection of chemoinformatics and machine-learning software written in C++ and Python

🔥 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	3.7	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

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, cp310-manylinux_x86_64, or cp311-manylinux_x86_64 to build for different Python versions.