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
Install PubChemPy using:
pip install pubchempy
Alternatively, try one of the other installation options.
Full documentation is available at http://pubchempy.readthedocs.org.
- 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.