rdkit-pypi 2021.3.2.2

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

RDKit Python platform wheels for pip

This repo contains the code to build RDKit platform wheels for Linux and Mac OS. The wheels are available on PyPi and can be installed using pip.

Available for

OS	Version	Python
Linux (intel)	glibc >= 2.17 (e.g., Ubuntu 16.04+, CentOS 6+, ...)	3.6, 3.7, 3.8, 3.9
Mac OS (intel)	>= 10.9	3.6, 3.7, 3.8, 3.9
Mac OS (arm64)	>= 11.0	3.9

Install RDKit

PIP

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')))"

Testing: 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