rdkit-pypi 2021.3.2

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

RDKit Python platform wheels

Use cibuildwheel and Github Actions to build RDKit wheels for Linux and MacOS. Wheels are available on PyPi.

Versions:

• Linux: 3.6 <= Python <= 3.9 and glibc >= 2.17 (e.g., Ubuntu 16.04+, CentOS 6+, ...)
• MacOS 10.9: 3.6 <= Python <= 3.9

Install RDKit using pip

pip install rdkit-pypi
python -c "from rdkit import Chem"

Install RDKit using poetry

poetry add rdkit-pypi

Build wheels locally (Linux only)

cibuildwheel uses patchelf (apt install patchelf)

git clone https://github.com/kuelumbus/rdkit_platform_wheels.git
cd rdkit_platform_wheels

python3.8 -m pip install cibuildwheel

CIBW_BUILD_VERBOSITY=1 CIBW_MANYLINUX_X86_64_IMAGE=manylinux2014 CIBW_BEFORE_BUILD_LINUX="bash pre_linux.sh" cibuildwheel --platform linux --output-dir wheelhouse