CIRpy

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Introduction

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.

Installation

Install CIRpy using::

pip install cirpy

Alternatively, try one of the other installation options_.

Documentation

Full documentation is available at http://cirpy.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.

Acknowledgements

All of CIRpy's functionality relies on the fantastic CIR web service_ created by the CADD Group at the NCI/NIH.

License

CIRpy is licensed under the MIT license_.

.. _Chemical Identifier Resolver (CIR): http://cactus.nci.nih.gov/chemical/structure .. _installation options: http://cirpy.readthedocs.org/en/latest/guide/install.html .. _CIR web service: http://cactus.nci.nih.gov/chemical/structure .. _source code: https://github.com/mcs07/CIRpy .. _Issue Tracker: https://github.com/mcs07/CIRpy/issues .. _MIT license: https://github.com/mcs07/CIRpy/blob/master/LICENSE