PubChemPy
A simple Python wrapper around the PubChem PUG REST API.
Decision gist · record as of 2026-08-14
Yes. PubChemPy is a stable, dependency-free wrapper around a reliable public API with no known vulnerabilities. It is well-suited for any Python project that needs to query chemical compound data. The aging maintenance is a minor concern—the last release was 340 days ago—but the codebase is Production/Stable, supports current Python versions, and the underlying PubChem API is maintained by the NIH. Install it if you need programmatic access to PubChem data.AI-flagged interpretation of the facts on this page — verify before relying
Before you install
- Requires Python 3.10 or later; also requires network access to the PubChem REST API.
- Installation is straightforward with low friction; the package has no runtime dependencies.
- Maintenance is aging—the last release was 340 days ago—but the repository remains active with recent commits and the codebase is marked as Production/Stable.
License · maintenance · safety
MIT (permissive) — MIT license is permissive; you can use, modify, and distribute this package with minimal legal restrictions, as long as you include the license notice.
last release 2025-09-08 (340 days) · last repo commit 2025-09-08 · 514 stars
0 known vulnerabilities (OSV.dev, 2026-08-14) · 5,402,528 downloads/mo, #2,110 on PyPI
Alternatives
Verify before relying
pip install pubchempy
import pubchempy as pcp
comp = pcp.Compound.from_cid(1423)
print(comp.smiles, comp.iupac_name)- Whether the PubChem API has rate limits or usage quotas that affect production workloads.
- Performance characteristics for large-scale batch queries or searches.
What it is and what it does
PubChemPy is a lightweight Python interface to PubChem, the U.S. National Library of Medicine's free chemistry database. It abstracts the REST API into a simple object-oriented API, letting you retrieve compound records by identifier, search by chemical name or structure, and access properties like SMILES notation, molecular weight, and IUPAC names. The package has no external dependencies beyond Python itself, making it easy to integrate into chemistry, cheminformatics, and drug discovery workflows.
The library is mature (first released in 2013) and supports modern Python versions (3.10 through 3.13). It is classified as Production/Stable and targets developers, researchers, and healthcare professionals. The aging maintenance status reflects a gap since the last release, but the repository remains available and the API is stable.
Use it for
- Look up chemical compound properties and identifiers by name for research or data enrichment.
- Retrieve SMILES strings and molecular descriptors for cheminformatics analysis or machine learning.
- Perform substructure and similarity searches to find related compounds in PubChem.
- Automate batch queries of compound data for drug discovery or chemical inventory systems.
- Convert between chemical file formats and standardize chemical representations.
Worth the install?
AI-flagged interpretation of the facts on this page. Verify before relying on it.
Yes.
PubChemPy is a stable, dependency-free wrapper around a reliable public API with no known vulnerabilities. It is well-suited for any Python project that needs to query chemical compound data. The aging maintenance is a minor concern—the last release was 340 days ago—but the codebase is Production/Stable, supports current Python versions, and the underlying PubChem API is maintained by the NIH. Install it if you need programmatic access to PubChem data.
Install
pubchempy on PyPI
Before you install
Installation is straightforward with low friction; the package has no runtime dependencies. Maintenance is aging—the last release was 340 days ago—but the repository remains active with recent commits and the codebase is marked as Production/Stable.
Requires Python 3.10 or later; also requires network access to the PubChem REST API.
License in practice
MIT license is permissive; you can use, modify, and distribute this package with minimal legal restrictions, as long as you include the license notice.
Quickstart
pip install pubchempy
import pubchempy as pcp
comp = pcp.Compound.from_cid(1423)
print(comp.smiles, comp.iupac_name)Verify before relying
- Whether the PubChem API has rate limits or usage quotas that affect production workloads.
- Performance characteristics for large-scale batch queries or searches.
Package facts
| License | MIT permissive |
| Python support | Supports the current Python release >=3.10 |
| Install friction | Low. Pure-Python wheel |
| Runtime dependencies | None |
| Maintenance | Aging 340 days since the last release |
| Last repo commit | |
| First released | |
| Downloads | 5,402,528 / month, #2,110 on PyPI 30-day window, as of 2026-08-14 |
| Known vulnerabilities | None known OSV.dev, checked 2026-08-14 |
| Classifiers | Development Status :: 5 - Production/StableIntended Audience :: DevelopersIntended Audience :: Healthcare IndustryIntended Audience :: Science/ResearchOperating System :: OS IndependentProgramming Language :: Python :: 3Programming Language :: Python :: 3.10Programming Language :: Python :: 3.11Programming Language :: Python :: 3.12Programming Language :: Python :: 3.13Topic :: Database :: Front-EndsTopic :: Internet :: WWW/HTTP :: Dynamic ContentTopic :: Scientific/EngineeringTopic :: Scientific/Engineering :: Bio-InformaticsTopic :: Scientific/Engineering :: ChemistryTopic :: Scientific/Engineering :: Medical Science Apps.Topic :: Software Development :: Libraries :: Python Modules |
Evidence: pubchempy-1.0.5-py3-none-any.whl
Tags
Let your AI agent find packages like this
Example. Real query, live index.
You found this page by searching. An agent finds it by wishing: SkillFed indexes 14,416 PyPI packages by what they can do, searchable in plain language.
wish › “pubchem api python wrapper”
- PubChemPyPubChemPy is a Python wrapper around the PubChem REST API that lets…
- biothings-clientbiothings_client provides Python wrappers to query gene, variant,…
- twentyc.rpcA client library for consuming 20c's RESTful API, built on top of the…
Give your agent the search over MCP, or paste the wish link into any chat.
More Scientific/Engineering packages
NumPy provides an N-dimensional array object and a comprehensive suite of mathematical, linear algebra, Fourier transform, and random number functions for scientific computing in Python.
pandas provides fast, flexible data structures (Series and DataFrame) for loading, cleaning, transforming, and analyzing labeled or relational data in Python.
scipy provides numerical algorithms for mathematics, science, and engineering—including optimization, integration, linear algebra, Fourier transforms, signal and image processing, and ODE solvers—built on numpy arrays.
scikit-learn provides a comprehensive Python library for supervised and unsupervised machine learning, including classification, regression, clustering, dimensionality reduction, and model evaluation tools built on NumPy and SciPy.
Install it if you need to train, evaluate, or deploy supervised or unsupervised learning models.
dill extends Python's pickle module to serialize and deserialize a much wider range of Python objects, including functions, lambdas, classes, and interpreter sessions, to byte streams for storage or network transmission.
Multiprocess is an enhanced fork of Python's standard multiprocessing library that uses dill for better serialization, allowing you to spawn processes with a threading-like API and share complex objects between them.
Install it if you use multiprocessing and encounter pickle serialization limits with lambdas or complex objects.
See also epam-indigo · py2opsin · chemprop · padelpy · rdkit · chemicals · pdbeccdutils · aimsim-core · datamol · chembl-structure-pipeline