openbabel-wheel

What it is and what it does

openbabel-wheel is an unofficial distribution of OpenBabel, a C++ molecular chemistry toolkit, packaged as prebuilt Python wheels for easy installation via pip. It eliminates the need to compile OpenBabel from source, which can be complex and time-consuming. The package provides wheels for multiple operating systems (Linux, macOS, Windows) and architectures (x86_64, aarch64, arm64), supporting Python 3.8 through 3.14.

Once installed, users can import the openbabel module to programmatically manipulate molecular structures, convert between chemical file formats, and perform computational chemistry tasks. The package also exposes the obabel command-line tool for format conversion and molecular analysis. It is distributed under GPLv2, the same license as the upstream OpenBabel project.

Use it for:

• Convert molecular structure files between formats (PDB, MOL2, SDF, SMILES) in Python scripts without command-line tools
• Perform batch molecular property calculations and structure validation in chemistry research workflows
• Build cheminformatics pipelines that require fast, reliable access to OpenBabel without compilation overhead
• Integrate molecular structure handling into scientific Python applications for drug discovery or materials science
• Use the obabel command-line interface for quick format conversions in shell scripts or data processing pipelines

Worth the install?

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

Provides prebuilt Python wheels for OpenBabel, a molecular chemistry toolkit, making it easy to install OpenBabel via pip without compiling from source.

Yes, if you need OpenBabel for molecular chemistry work and want to avoid compilation. The package is actively maintained, has no known vulnerabilities, and offers broad platform coverage. The GPLv2 copyleft license is a hard constraint for proprietary or closed-source projects; evaluate your licensing requirements first. Medium install friction is typical for compiled scientific packages with platform-specific wheels.

Install

openbabel-wheel on PyPI

pip install openbabel-wheel

uv add openbabel-wheel

poetry add openbabel-wheel

Installing openbabel-wheel

Before you install

Medium install friction due to platform-specific wheel distribution. The package maintains active development (last commit 2026-08-05) and offers wheels across Linux (x86_64, aarch64), macOS (x86_64, arm64), and Windows (amd64) for Python 3.8–3.14, though Windows wheels only cover Python 3.9+.

License in practice

Distributed under GNU General Public License v2 (copyleft). Users must comply with GPLv2 terms when using or distributing this package, including providing source code access and maintaining the same license for derivative works.

Quickstart

pip install openbabel-wheel

from openbabel import openbabel
# Access OpenBabel functionality via the openbabel module

Requires Python 3.8 or above; Windows users must have Python 3.9+. Linux requires glibc >= 2.17; macOS requires macOS 14 or later.

Verify before relying

• Whether the prebuilt wheels include all OpenBabel features or a subset of the full library
• Performance or compatibility differences between this wheel distribution and building OpenBabel from source
• Whether command-line tools like obabel are fully functional in all wheel distributions

Package facts

Evidence: openbabel_wheel-3.1.1.23-cp310-cp310-macosx_14_0_arm64.whl; openbabel_wheel-3.1.1.23-cp310-cp310-macosx_14_0_x86_64.whl; openbabel_wheel-3.1.1.23-cp310-cp310-manylinux2014_aarch64.manylinux_2_17_aarch64.whl; openbabel_wheel-3.1.1.23-cp310-cp310-manylinux2014_x86_64.manylinux_2_17_x86_64.whl; openbabel_wheel-3.1.1.23-cp310-cp310-win_amd64.whl; openbabel_wheel-3.1.1.23-cp311-cp311-macosx_14_0_arm64.whl; openbabel_wheel-3.1.1.23-cp311-cp311-macosx_14_0_x86_64.whl; openbabel_wheel-3.1.1.23-cp311-cp311-manylinux2014_aarch64.manylinux_2_17_aarch64.whl; openbabel_wheel-3.1.1.23-cp311-cp311-manylinux2014_x86_64.manylinux_2_17_x86_64.whl; openbabel_wheel-3.1.1.23-cp311-cp311-win_amd64.whl; openbabel_wheel-3.1.1.23-cp312-cp312-macosx_14_0_arm64.whl; openbabel_wheel-3.1.1.23-cp312-cp312-macosx_14_0_x86_64.whl; openbabel_wheel-3.1.1.23-cp312-cp312-manylinux2014_aarch64.manylinux_2_17_aarch64.whl; openbabel_wheel-3.1.1.23-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.whl; openbabel_wheel-3.1.1.23-cp312-cp312-win_amd64.whl; openbabel_wheel-3.1.1.23-cp313-cp313-macosx_14_0_arm64.whl; openbabel_wheel-3.1.1.23-cp313-cp313-macosx_14_0_x86_64.whl; openbabel_wheel-3.1.1.23-cp313-cp313-manylinux2014_aarch64.manylinux_2_17_aarch64.whl; openbabel_wheel-3.1.1.23-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.whl; openbabel_wheel-3.1.1.23-cp313-cp313t-macosx_14_0_arm64.whl

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