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.. CIRpy documentation master file, created by sphinx-quickstart on Tue Mar 24 16:12:38 2015.
CIRpy
=====
.. sectionauthor:: Matt Swain <m.swain@me.com>
**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.
Features
--------
- Resolve chemical identifiers such as names, CAS registry numbers, SMILES strings and SDF files to any other chemical
representation.
- Get calculated properties such as molecular weight and hydrogen bond donor and acceptor counts.
- Download chemical file formats such as SDF, XYZ, CIF and CDXML.
- Get 2D compound depictions as a GIF or PNG images.
- Supports Python versions 2.7 – 3.4.
- Released under the `MIT license`_.
User guide
----------
A step-by-step guide to getting started with CIRpy.
.. toctree::
:maxdepth: 2
guide/install
guide/gettingstarted
guide/resolvers
guide/query
guide/misc
guide/contributing
API documentation
-----------------
Comprehensive API documentation with information on every function, class and method.
.. toctree::
:maxdepth: 2
api
.. _`Chemical Identifier Resolver (CIR)`: http://cactus.nci.nih.gov/chemical/structure
.. _`MIT license`: https://github.com/mcs07/CIRpy/blob/master/LICENSE
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