rdkit-pypi

What it is and what it does

rdkit-pypi is a wheel distribution of C++ and Python chemoinformatics and machine-learning software. Rather than requiring you to compile from source, this package provides prebuilt platform-specific binaries (wheels) for common operating systems and architectures, making installation a simple pip command. It depends on numpy and Pillow for numerical and image operations.

The package is primarily a distribution convenience layer—the actual functionality comes from the underlying software. It's designed for researchers and developers working with molecular data who need reliable, fast installation without wrestling with compilation toolchains.

Use it for:

• Parse and manipulate molecular structures from SMILES strings or other chemical formats in Python scripts.
• Calculate molecular properties and fingerprints for machine-learning pipelines in drug discovery or materials science.
• Generate 2D depictions or visualizations of chemical structures for reports or web applications.
• Perform substructure matching or similarity searches across chemical databases.
• Build chemoinformatics data pipelines that require reliable, precompiled dependencies across multiple platforms.

Worth the install?

AI-flagged interpretation of the facts on this page — verify before relying

Provides precompiled wheels for Linux, macOS, and Windows, enabling easy installation of chemoinformatics and machine-learning software without requiring local compilation.

Yes, if you need this chemoinformatics software and want to avoid compilation. The package offers broad platform and Python version coverage (3.7–3.11 on Linux, macOS, Windows) with medium install friction and no known vulnerabilities. However, the package itself has not released since 2023-02-26; verify current distribution recommendations before adopting.

Install

rdkit-pypi on PyPI

pip install rdkit-pypi

uv add rdkit-pypi

poetry add rdkit-pypi

Installing rdkit-pypi

Before you install

Medium install friction due to precompiled wheels for multiple Python versions and architectures (3.7–3.11 on Linux x86_64/aarch64, macOS intel/arm64, Windows). Active maintenance with recent repository activity (last commit 2026-08-03), though the package itself hasn't released since 2023-02-26.

License in practice

BSD-3-Clause is permissive; you can use, modify, and distribute this package freely in commercial and private projects with minimal restrictions, provided you include the license notice.

Quickstart

pip install rdkit-pypi

from rdkit import Chem
mol = Chem.MolFromSmiles('C1CCC1')
print(Chem.MolToMolBlock(mol))

Requires glibc >= 2.17 on Linux; macOS arm64 wheels available only for Python 3.8–3.11; Windows and macOS intel support Python 3.7–3.11.

Verify before relying

• Whether rdkit-pypi remains the canonical distribution or if migration to an alternative PyPI package is now recommended for new projects.
• Current state of compatibility and whether 2022.9.5 is the latest stable version available through this wheel distribution.
• Full feature set and typical workflows supported by the underlying chemoinformatics software.

Package facts

Evidence: rdkit_pypi-2022.9.5-cp310-cp310-macosx_10_9_x86_64.whl; rdkit_pypi-2022.9.5-cp310-cp310-macosx_11_0_arm64.whl; rdkit_pypi-2022.9.5-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl; rdkit_pypi-2022.9.5-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl; rdkit_pypi-2022.9.5-cp310-cp310-win_amd64.whl; rdkit_pypi-2022.9.5-cp311-cp311-macosx_10_9_x86_64.whl; rdkit_pypi-2022.9.5-cp311-cp311-macosx_11_0_arm64.whl; rdkit_pypi-2022.9.5-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl; rdkit_pypi-2022.9.5-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl; rdkit_pypi-2022.9.5-cp311-cp311-win_amd64.whl; rdkit_pypi-2022.9.5-cp37-cp37m-macosx_10_9_x86_64.whl; rdkit_pypi-2022.9.5-cp37-cp37m-manylinux_2_17_aarch64.manylinux2014_aarch64.whl; rdkit_pypi-2022.9.5-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl; rdkit_pypi-2022.9.5-cp37-cp37m-win_amd64.whl; rdkit_pypi-2022.9.5-cp38-cp38-macosx_10_9_x86_64.whl; rdkit_pypi-2022.9.5-cp38-cp38-macosx_11_0_arm64.whl; rdkit_pypi-2022.9.5-cp38-cp38-manylinux_2_17_aarch64.manylinux2014_aarch64.whl; rdkit_pypi-2022.9.5-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl; rdkit_pypi-2022.9.5-cp38-cp38-win_amd64.whl; rdkit_pypi-2022.9.5-cp39-cp39-macosx_10_9_x86_64.whl

Tags

More Scientific/Engineering packages