rdkit-pypi 2022.3.1b1

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. The wheels contain the necessary dynamic libraries (*.so, *.dylib, and *.dll) of the platform and can be installed without any compilation. The wheels are available at the PyPi repository and can be installed using pip (pip install rdkit-pypi).

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

Install RDKit from PyPi

PIP

python -m pip install rdkit-pypi
python -c "from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))"

Poetry

poetry add rdkit-pypi
poetry run python -c "from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))"

Build wheels locally

cibuildwheel uses patchelf (apt install patchelf)

git clone https://github.com/kuelumbus/rdkit-pypi.git
cd rdkit-pypi

python3 -m pip install cibuildwheel
python3 -m cibuildwheel --platform linux --output-dir wheelhouse