rdkit-pypi 2021.3.3

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

RDKit Python platform wheels

RDKit on PyPi 🔥 (pip install rdkit-pypi). This repository contains the code to build RDKit platform wheels for Linux and macOS. The wheels are available at the PyPi repository and may be installed with pip.

Please open an issue if you find something missing or not working as expected.

Availability

OS	Version	Python
Linux (x86_64)	glibc >= 2.17 (e.g., Ubuntu 16.04+, CentOS 6+, ...)	3.6, 3.7, 3.8, 3.9
macOS (x86_64)	>= 10.9	3.6, 3.7, 3.8, 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