Cinfony

Cinfony presents a common API to several cheminformatics toolkits. It uses the Python programming language, and builds on top of OpenBabel, RDKit and the CDK.

Documentation

• The Cinfony paper
• Install on Windows, Linux or MacOSX
• A complete description of Cinfony
• API documentation. This documentation can also be accessed using the help command, e.g. help(cdk).
• Further information on Pybel and using the OpenBabel Python bindings is available on the OpenBabel wiki

Example

Here's a short example to get the juices flowing. Let's read a molecule with OpenBabel, draw it with RDKit and calculate descriptor values with the CDK:

C:\> cinfony # Set environment variables
C:\> python
Python 2.5 (r25:51908, Sep 19 2006, 09:52:17) [MSC v.1310 32 bit (Intel)] on win
32
Type "help", "copyright", "credits" or "license" for more information.
>>> from cinfony import rdk, cdk, obabel
>>> pybelmol = obabel.readstring("smi", "CCC")
>>> rdkmol = rdk.Molecule(pybelmol)
>>> rdkmol.draw(show=False, filename="propane.png")
>>> print cdk.Molecule(rdkmol).calcdesc()
{'chi0C': 2.7071067811865475, 'BCUT.4': 4.4795252101839402, 'BCUT.5': 5.14569107
34650307, 'BCUT.2': -0.17199466342172476, 'BCUT.3': 0.048131793579068549, 'BCUT.
0': 11.889999999999995, 'BCUT.1': 12.110018178813911, 'rotatableBondsCount': 2,
'mde.9': 0.0, 'mde.8': 0.0, 'mde.3': 0.0, 'mde.2': 0.0, ... }