mordredcommunity

library2.0.7pypypi✓ verified 84d ago

Community-maintained fork of the original Mordred molecular descriptor calculator. Current version 2.0.7, compatible with RDKit. Maintained as a drop-in replacement for the unmaintained mordred package. Released on an as-needed basis.

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pip install mordredcommunity

github ↗homepage ↗

INSTALL

IMPORT

SIG · MORDREDCOMMUNITY

mordredcommunity

analyticspythonv2.0.7

harness data pending

Install & Compatibility

Where this runs

No compatibility data collected yet for this library.

Code

Verified usage

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

Calculator

✓ from mordred import Calculator, descriptors

✗ from mordredcommunity import Calculator

Package name is 'mordred' on import, not 'mordredcommunity'.

descriptors

✓ from mordred import descriptors

Import as 'from mordred' (not 'mordredcommunity'). Then compute all descriptors for a molecule.

from rdkit import Chem from mordred import Calculator, descriptors smiles = 'CCO' mol = Chem.MolFromSmiles(smiles) calc = Calculator(descriptors) results = calc(mol) print(results) # Output: DataFrame with all available descriptors for ethanol

Debug

Known issues

breakingRequires Python >=3.9 and RDKit (not on PyPI). Must manually install RDKit via conda or a compatible wheel.

fix

Install RDKit first: conda install -c conda-forge rdkit or pip install rdkit-pypi (incompatible with some systems).

affects: >=2.0.0

gotchaImport as 'from mordred' not 'from mordredcommunity'. The PyPI package name differs from the import name.

fix

Use 'from mordred import Calculator, descriptors' in your code.

affects: all

deprecatedSome descriptor names and behaviors may differ from the original mordred (unmaintained) version. Check the changelog for breaking changes in descriptor definitions.

fix

Review the release notes at https://github.com/JacksonBurns/mordred-community/releases for changes that might affect your results.

affects: >=2.0.0

gotchaThe 'mordred' Python package on PyPI is the unmaintained original. Only install the correctly named 'mordredcommunity' to get the community fork.

fix

Always use 'pip install mordredcommunity' and not 'pip install mordred'.

affects: all

Errors

Common errors & fixes

ModuleNotFoundError: No module named 'mordred'

mordredcommunity is installed but import statement uses 'mordred' (correct), but the environment cannot find the module.

fix

Ensure you installed mordredcommunity (pip list) and that your Python environment is consistent (check Python version >=3.9).

ImportError: libc++abi.dylib: terminating with uncaught exception of type std::runtime_error: No molecule supplied

RDKit molecule creation failed, often due to invalid SMILES or RDKit not properly installed.

fix

Verify RDKit installation: from rdkit import Chem; mol = Chem.MolFromSmiles('CCO') works. Check that SMILES strings are valid.

NameError: name 'descriptors' is not defined

Trying to import 'descriptors' as a top-level export from mordredcommunity directly, but it must be 'from mordred import descriptors'.

fix

Correct import: from mordred import Calculator, descriptors

Upgrade

Version history

2.0.7latest on PyPI · released Jan 22, 2026

Audit

Dependencies

rdkitrequiredRequired for molecular descriptor calculation; must be installed separately (not on PyPI).

numpyrequiredCore dependency for numerical operations.

Agent activity

26 hits · last 30 days

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OpenAI (training)

Resources

githubhttps://github.com/JacksonBurns/mordred-community ↗

homepagehttps://github.com/JacksonBurns/mordred-community ↗