rdkix 2023.9.4

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

RDKix Python Wheels

This is a fork of the rdkit pypi package, renamed to rdkix for enabling multiple rdkit versions to coexist in the same python environment.

The original repository holds the code to build RDKit platform wheels for Linux, macOS, and Windows on Github Action and Circle CI. The wheels contain the compiled platform-specific dynamic libraries (*.so, *.dylib, and *.dll) and are available at PyPI. RDKit can easily be installed using

pip install rdkix

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

Available Builds

OS	Arch	Bit	Conditions	3.8	3.9	3.10	3.11	3.12	CI
Linux	intel	64	glibc >= 2.17 (e.g., Ubuntu 16.04+, CentOS 6+, ...)	✔️	✔️	✔️	✔️	✔️	Github Actions
Linux	aarch64	64	glibc >= 2.17 (e.g., Raspberry Pi, ...)	✔️	✔️	✔️	✔️	✔️	Circle CI
macOS	intel	64	>= macOS 10.13	✔️	✔️	✔️	✔️	✔️	Github Actions
macOS	armv8	64	>= macOS 11, M1 hardware	✔️	✔️	✔️	✔️	✔️	Github Actions
Windows	intel	64		✔️	✔️	✔️	✔️	✔️	Github Actions

Installation

PIP

python -m pip install rdkix
python -c "from rdkix import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))"

Poetry

poetry add rdkix
poetry run python -c "from rdkix import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))"

Local builds on Linux

cibuildwheel requires patchelf (apt install patchelf)

python3 -m pip install cibuildwheel

git clone https://github.com/kuelumbus/rdkix-pypi.git
cd rdkix-pypi

CIBW_BUILD=cp38-manylinux_x86_64 python3 -m cibuildwheel --platform linux --output-dir wheelhouse --config-file pyproject.toml

Replace cp38-manylinux_x86_64 with cp39-manylinux_x86_64, cp310-manylinux_x86_64, cp311-manylinux_x86_64, or cp312-manylinux_x86_64 to build for different Python versions.