mordredcommunity
Community-Maintained Version of mordred
Decision gist · record as of 2026-08-14
Yes. The package is actively maintained, has low install friction, carries no known vulnerabilities, and solves a specific cheminformatics need (descriptor calculation) that the original unmaintained version no longer addresses. Install it if you need molecular descriptors for machine learning, structure analysis, or chemical property prediction; the API is stable and the community fork is actively accepting contributions.AI-flagged interpretation of the facts on this page — verify before relying
Before you install
- rdkit must be installed (a compiled cheminformatics library); the package supports Python 3.9 and newer.
- Low install friction with a pure-wheel distribution.
- Active maintenance as of 2026-08-10 with recent releases; the project is community-maintained after the original was abandoned, and maintainers are actively seeking contributors.
License · maintenance · safety
BSD-3-Clause (permissive) — BSD-3-Clause is permissive; you can use, modify, and distribute this package with minimal restrictions, provided you retain the license notice.
last release 2026-01-22 (204 days) · last repo commit 2026-08-10 · 110 stars
0 known vulnerabilities (OSV.dev, 2026-08-14) · 125,172 downloads/mo, #11,833 on PyPI
Alternatives
Verify before relying
pip install mordredcommunity
from rdkit import Chem
from mordredcommunity import Calculator, descriptors
mol = Chem.MolFromSmiles('c1ccccc1')
calc = Calculator(descriptors, ignore_3D=True)
result = calc(mol)- Whether the 1826 total descriptors (1613 2D, 213 3D) remain current in version 2.0.7 or have changed.
- Performance characteristics when calculating descriptors on large molecule batches.
- Compatibility with pandas integration mentioned in the description when using the [full] extra.
What it is and what it does
Mordredcommunity is a community-maintained fork of an original molecular descriptor calculator that is no longer actively developed. It computes a large set of molecular descriptors—topological, geometric, and physicochemical properties—from chemical structures provided as SMILES strings, SDF, or MOL files. The package wraps rdkit for structure parsing and calculation, and exposes descriptors through both a command-line interface and a Python API.
Typical use is to load molecules, instantiate a Calculator with a descriptor set, and compute properties either for single molecules or batches. It supports 2D and 3D descriptor modes, selective descriptor calculation, and optional pandas DataFrame output. The CLI supports streaming reads for low-memory processing and progress bars; the library API allows direct integration into cheminformatics pipelines.
Use it for
- Extract molecular features for machine learning models predicting drug properties or toxicity.
- Batch-compute descriptor tables from chemical libraries for structure-activity relationship analysis.
- Generate 2D or 3D topological descriptors for molecular similarity and clustering workflows.
- Command-line processing of SMILES or SDF files to produce CSV descriptor tables for downstream analysis.
- Integrate descriptor calculation into Python cheminformatics pipelines alongside rdkit workflows.
Worth the install?
AI-flagged interpretation of the facts on this page. Verify before relying on it.
Yes.
The package is actively maintained, has low install friction, carries no known vulnerabilities, and solves a specific cheminformatics need (descriptor calculation) that the original unmaintained version no longer addresses. Install it if you need molecular descriptors for machine learning, structure analysis, or chemical property prediction; the API is stable and the community fork is actively accepting contributions.
Install
mordredcommunity on PyPI
Before you install
Low install friction with a pure-wheel distribution. Active maintenance as of 2026-08-10 with recent releases; the project is community-maintained after the original was abandoned, and maintainers are actively seeking contributors.
rdkit must be installed (a compiled cheminformatics library); the package supports Python 3.9 and newer.
License in practice
BSD-3-Clause is permissive; you can use, modify, and distribute this package with minimal restrictions, provided you retain the license notice.
Quickstart
pip install mordredcommunity
from rdkit import Chem
from mordredcommunity import Calculator, descriptors
mol = Chem.MolFromSmiles('c1ccccc1')
calc = Calculator(descriptors, ignore_3D=True)
result = calc(mol)Verify before relying
- Whether the 1826 total descriptors (1613 2D, 213 3D) remain current in version 2.0.7 or have changed.
- Performance characteristics when calculating descriptors on large molecule batches.
- Compatibility with pandas integration mentioned in the description when using the [full] extra.
Package facts
| License | BSD-3-Clause permissive |
| Python support | Supports the current Python release >=3.9 |
| Install friction | Low. Pure-Python wheel |
| Runtime dependencies | 5 packagesrdkitsixnumpynetworkxpackaging |
| Maintenance | Actively maintained 204 days since the last release |
| Last repo commit | |
| First released | |
| Downloads | 125,172 / month, #11,833 on PyPI 30-day window, as of 2026-08-14 |
| Known vulnerabilities | None known OSV.dev, checked 2026-08-14 |
| Classifiers | Programming Language :: Python :: 3.10Programming Language :: Python :: 3.11Programming Language :: Python :: 3.12Programming Language :: Python :: 3.13Programming Language :: Python :: 3.14Programming Language :: Python :: 3.9 |
Evidence: mordredcommunity-2.0.7-py3-none-any.whl
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