https://github.com/mcs07/cirpy
Python wrapper for the NCI Chemical Identifier Resolver (CIR)
https://github.com/mcs07/cirpy
cheminformatics chemistry python
Last synced: 6 months ago
JSON representation
Python wrapper for the NCI Chemical Identifier Resolver (CIR)
- Host: GitHub
- URL: https://github.com/mcs07/cirpy
- Owner: mcs07
- License: mit
- Created: 2012-03-20T12:25:17.000Z (over 13 years ago)
- Default Branch: master
- Last Pushed: 2024-03-08T03:53:34.000Z (over 1 year ago)
- Last Synced: 2025-03-31T09:04:46.435Z (6 months ago)
- Topics: cheminformatics, chemistry, python
- Language: Python
- Homepage: https://cirpy.readthedocs.io
- Size: 60.5 KB
- Stars: 125
- Watchers: 11
- Forks: 28
- Open Issues: 6
-
Metadata Files:
- Readme: README.rst
- Contributing: CONTRIBUTING.rst
- License: LICENSE
Awesome Lists containing this project
README
CIRpy
=====
.. image:: http://img.shields.io/pypi/v/CIRpy.svg?style=flat
:target: https://pypi.python.org/pypi/CIRpy
.. image:: http://img.shields.io/pypi/l/CIRpy.svg?style=flat
:target: https://github.com/mcs07/CIRpy/blob/master/LICENSE
.. image:: http://img.shields.io/travis/mcs07/CIRpy/master.svg?style=flat
:target: https://travis-ci.org/mcs07/CIRpy
.. image:: http://img.shields.io/coveralls/mcs07/CIRpy/master.svg?style=flat
:target: https://coveralls.io/r/mcs07/CIRpy?branch=master
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