CIRpy is a Python interface for the Chemical Identifier Resolver (CIR) by the CADD Group at the NCI/NIH.
CIR is a web service that will resolve any chemical identifier to another chemical representation. For example, you can pass it a chemical name and and request the corresponding SMILES string:
>>> import cirpy
>>> cirpy.resolve('Aspirin', 'smiles')
'C1=CC=CC(=C1C(O)=O)OC(C)=O'
CIRpy makes interacting with CIR through Python easy. There's no need to construct url requests and parse XML responses — CIRpy does all this for you.
Install CIRpy using:
pip install cirpy
Alternatively, try one of the other installation options.
Full documentation is available at http://cirpy.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.
All of CIRpy's functionality relies on the fantastic CIR web service created by the CADD Group at the NCI/NIH.
CIRpy is licensed under the MIT license.