rdkit-pypi 2021.3.1.5

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

RDKit Python platform wheels

Dockerfile and script to build RDKit Python wheels for Linux using manylinux.

Versions:

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

Install RDKit using pip

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

Build wheels locally (works only for Linux)

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