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README.rst

PubChemPy

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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.

>>> from pubchempy import get_compounds, Compound
>>> comp = Compound.from_cid(1423)
>>> print(comp.isomeric_smiles)
CCCCCCCNC1CCCC1CCCCCCC(=O)O
>>> comps = get_compounds('Aspirin', 'name')
>>> print(comps[0].xlogp)
1.2

Installation

Install PubChemPy using:

pip install pubchempy

Alternatively, try one of the other installation options.

Documentation

Full documentation is available at http://pubchempy.readthedocs.io.

Contribute

  • 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.