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.xlogp) 1.2
Install PubChemPy using:
pip install pubchempy
Alternatively, try one of the other installation options.
Full documentation is available at http://pubchempy.readthedocs.io.
- Feature ideas and bug reports are welcome on the Issue Tracker.
- Fork the source code on GitHub, make changes and file a pull request.
PubChemPy is licensed under the MIT license.