rdkit-pypi 2021.9.1b1

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

RDKit python wheels 🔥🔥 pip install rdkit-pypi 🔥🔥

This repository holds the code to build RDKit platform wheels for Linux, macOS, and Windows. 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.

Availability

OS	Version/Conditions	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
Windows (x86_64)	?	3.6, 3.7, 3.8, 3.9

Install RDKit

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 (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 cibuildwheel --platform linux --output-dir wheelhouse