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.

.. code:: python

>>> 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_.

.. _installation options: http://pubchempy.readthedocs.io/en/latest/guide/install.html .. _source code: https://github.com/mcs07/PubChemPy .. _Issue Tracker: https://github.com/mcs07/PubChemPy/issues .. _MIT license: https://github.com/mcs07/PubChemPy/blob/master/LICENSE