waltherg/pubchempy

A simple Python wrapper around the PubChem PUG REST API.

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.

from pubchempy import get_compounds, Compound

comp = Compound.from_cid(1423)
print comp.isomeric_smiles

comps = get_compounds('Aspirin', 'name')
print comps[0].xlogp

Installation

Install PubChemPy using:

pip install pubchempy

Alternatively, try one of the other installation options.

Documentation

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

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.