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openbabel-wheel

library3.1.1.23pypypi✓ verified 84d ago

Unofficial PyPI distribution of OpenBabel (version 3.1.1.23), providing prebuilt wheels for Python ≥3.8. OpenBabel is a chemical toolbox for interconverting chemical file formats, molecular modeling, and cheminformatics. This package is useful when building from source is impractical.

data serialization

pip install openbabel-wheel

github ↗package ↗

INSTALL

IMPORT

SIG · OPENBABEL-WHEEL

openbabel-wheel

datapythonv3.1.1.23

Install

2.5s avg

Import

80ms

Disk

63MB

Pass rate

5/ 10

Env Coverage5 / 10

glibc

3.9–3.13

musl

3.9–3.13

Install & Compatibility

Where this runs

tested against v3.1.1.23 · pip install

no network on importno background threads

Install × environment matrix

Each cell = how many times install + import succeeded across repeated harness runs. Partial = flaky.
glibc = Debian/Ubuntu slim · musl = Alpine Linux

musl

py 3.10–3.95 runs

build_error

glibc

py 3.10–3.95 runs

installs and imports cleanly · install 2.5s · import 0.080s · 65MB

63MB installed

● package 63MB

Code

Verified usage

Verified import paths — ran on the pinned version, not inferred.

openbabel

✓ import openbabel

✗ import openbabel as ob

Common mistake: openbabel is the package name; the module to use is usually its submodules like pybel or openbabel.pybel. But 'import openbabel' works.

OBMol

✓ from openbabel import openbabel mol = openbabel.OBMol()

✗ from openbabel import OBmol

Case sensitivity: class is OBMol, not OBmol. Also must import openbabel module first.

Basic usage: create an OBMol, read SMILES, print formula.

import openbabel # Create a molecule mol = openbabel.OBMol() # Build from SMILES conv = openbabel.OBConversion() conv.SetInAndOutFormats('smi', 'mol') conv.ReadString(mol, 'CCO') print('Formula:', mol.GetFormula())

obabel --version

Debug

Known issues

gotchaThe openbabel package is the top-level library. The familiar 'pybel' module is NOT included in this wheel. You must use openbabel.pybel or direct openbabel API.

fix

Use 'from openbabel import pybel' (if pybel is needed) or directly use openbabel.OBMol etc.

affects: >=3.1.1.0

deprecatedThis wheel packages a newer OpenBabel version (3.1.1+) which has breaking changes from the old 'openbabel' package (e.g., removal of certain convenience functions). The official OpenBabel bindings have moved to 'openbabel.openbabel' for the underlying C++ bindings.

fix

Check migration guides from OpenBabel 2.x to 3.x. Use 'openbabel.openbabel' for low-level functions.

affects: >=3.0.0

gotchaOn some systems, the wheel may conflict with a system-installed OpenBabel. Ensure no other OpenBabel library is being loaded inadvertently.

fix

Run 'import openbabel; print(openbabel.__file__)' to verify which module is loaded.

affects: all

Errors

Common errors & fixes

ImportError: No module named openbabel

The package is not installed or is installed but named differently.

fix

Run 'pip install openbabel-wheel'. Then use 'import openbabel' (not 'import openbabel-wheel').

AttributeError: module 'openbabel' has no attribute 'OBMol'

You imported the openbabel module but forgot to import its submodule 'openbabel' (the C++ bindings).

fix

Use 'from openbabel import openbabel' then 'openbabel.OBMol()'.

Upgrade

Version history

3.1.1.23latest on PyPI · released Feb 17, 2026

Audit

Dependencies

No dependency data recorded yet.

Agent activity

6 hits · last 30 days

node

Resources

githubhttps://github.com/njzjz/openbabel-wheel ↗

packagehttps://pypi.org/project/openbabel-wheel/ ↗