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Python wrapper for the NCI Chemical Identifier Resolver (CIR).

Project description

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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.

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