Cinfony A common API to several cheminformatics toolkitscommon
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Python library api common API Cheminformatics cheminformatics toolkits toolkits

Cinfony Description

A common API to several cheminformatics toolkitscommon Cinfony uses the Python programming language, and builds on top of OpenBabel, RDKit and the CDK.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 variablesC:\> pythonPython 2.5 (r25:51908, Sep 19 2006, 09:52:17) on win32Type "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': 5.1456910734650307, '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, ... } Requirements: · Python

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