PubChemPy
PubChemPy provides a way to interact with PubChem in Python. It allows chemical searches by name, substructure and similarity, chemical standardization, conversion between chemical file formats, depiction and retrieval of chemical properties.
Installation
Install PubChemPy with pip:
pip install pubchempy
Or with conda:
conda install -c conda-forge pubchempy
For detailed instructions, see the installation guide.
Example usage
Retrieve a compound by its PubChem Compound Identifier (CID) and print its SMILES and IUPAC name:
>>> import pubchempy as pcp
>>> comp = pcp.Compound.from_cid(1423)
>>> print(comp.smiles)
CCCCCCCNC1CCCC1CCCCCCC(=O)O
>>> print(comp.iupac_name)
7-[2-(heptylamino)cyclopentyl]heptanoic acid
Search compounds by name and print the SMILES and molecular weight of the first result:
>>> results = pcp.get_compounds("Aspirin", "name")
>>> print(results[0].smiles)
CC(=O)OC1=CC=CC=C1C(=O)O
>>> print(results[0].molecular_weight)
180.16
Documentation
Full documentation is available at https://docs.pubchempy.org.
This includes a step-by-step guide on how to use PubChemPy, as well as a complete API reference.
Contributing
- Feature ideas and bug reports are welcome on the Issue Tracker.
- Fork the source code on GitHub, make changes and file a pull request.
License
PubChemPy is licensed under the MIT license.
1 maintainer
Metadata
1 maintainer
Release files for PubChemPy 1.0.5
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| pubchempy-1.0.5.tar.gz | 26.8 kB | With provenance | Details for pubchempy-1.0.5.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| pubchempy-1.0.5-py3-none-any.whl | Python 3 | none | any | Details for pubchempy-1.0.5-py3-none-any.whl |
Total release size: 48.2 kB
Release files / pubchempy-1.0.5.tar.gz
| Download URL | pubchempy-1.0.5.tar.gz |
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| Size | 26.8 kB |
| Tags | Source |
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| Download URL | pubchempy-1.0.5-py3-none-any.whl |
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| Size | 21.4 kB |
| Tags | Python 3 |
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SHA-256 checksum How to use checksums |
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twine/6.1.0 CPython/3.13.7
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PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Sep 8, 2025.
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Attestation for pubchempy-1.0.5.tar.gz
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PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Sep 8, 2025.
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