# PubChemPy
[](https://pypi.python.org/pypi/PubChemPy)
[](https://anaconda.org/conda-forge/pubchempy)
[](https://github.com/mcs07/PubChemPy/blob/main/LICENSE)
[](https://zenodo.org/badge/latestdoi/7462957)
[](https://github.com/mcs07/PubChemPy/actions/workflows/test.yml)
[](https://docs.pubchempy.org)
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:
```shell
pip install pubchempy
```
Or with conda:
```shell
conda install -c conda-forge pubchempy
```
For detailed instructions, see the [installation guide](https://docs.pubchempy.org/en/latest/guide/install.html).
## Example usage
Retrieve a compound by its PubChem Compound Identifier (CID) and print its SMILES and IUPAC name:
```pycon
>>> 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:
```pycon
>>> 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](https://docs.pubchempy.org/en/latest/guide/gettingstarted.html), as well as a [complete API reference](https://docs.pubchempy.org/en/latest/api.html).
## Contributing
- Feature ideas and bug reports are welcome on the [Issue Tracker](https://github.com/mcs07/PubChemPy/issues).
- Fork the [source code](https://github.com/mcs07/PubChemPy) on GitHub, make changes and file a pull request.
## License
PubChemPy is licensed under the [MIT license](https://github.com/mcs07/PubChemPy/blob/main/LICENSE).
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"description": "# PubChemPy\n\n[](https://pypi.python.org/pypi/PubChemPy)\n[](https://anaconda.org/conda-forge/pubchempy)\n[](https://github.com/mcs07/PubChemPy/blob/main/LICENSE)\n[](https://zenodo.org/badge/latestdoi/7462957)\n[](https://github.com/mcs07/PubChemPy/actions/workflows/test.yml)\n[](https://docs.pubchempy.org)\n\nPubChemPy 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.\n\n## Installation\n\nInstall PubChemPy with pip:\n\n```shell\npip install pubchempy\n```\n\nOr with conda:\n\n```shell\nconda install -c conda-forge pubchempy\n```\n\nFor detailed instructions, see the [installation guide](https://docs.pubchempy.org/en/latest/guide/install.html).\n\n## Example usage\n\nRetrieve a compound by its PubChem Compound Identifier (CID) and print its SMILES and IUPAC name:\n\n```pycon\n>>> import pubchempy as pcp\n>>> comp = pcp.Compound.from_cid(1423)\n>>> print(comp.smiles)\nCCCCCCCNC1CCCC1CCCCCCC(=O)O\n>>> print(comp.iupac_name)\n7-[2-(heptylamino)cyclopentyl]heptanoic acid\n```\n\nSearch compounds by name and print the SMILES and molecular weight of the first result:\n\n```pycon\n>>> results = pcp.get_compounds(\"Aspirin\", \"name\")\n>>> print(results[0].smiles)\nCC(=O)OC1=CC=CC=C1C(=O)O\n>>> print(results[0].molecular_weight)\n180.16\n```\n\n## Documentation\n\nFull documentation is available at <https://docs.pubchempy.org>.\n\nThis includes a [step-by-step guide on how to use PubChemPy](https://docs.pubchempy.org/en/latest/guide/gettingstarted.html), as well as a [complete API reference](https://docs.pubchempy.org/en/latest/api.html).\n\n## Contributing\n\n- Feature ideas and bug reports are welcome on the [Issue Tracker](https://github.com/mcs07/PubChemPy/issues).\n- Fork the [source code](https://github.com/mcs07/PubChemPy) on GitHub, make changes and file a pull request.\n\n## License\n\nPubChemPy is licensed under the [MIT license](https://github.com/mcs07/PubChemPy/blob/main/LICENSE).\n",
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