Package org.openscience.cdk.aromaticity

Class CDKHueckelAromaticityDetector

java.lang.Object

org.openscience.cdk.aromaticity.CDKHueckelAromaticityDetector

@Deprecated
public class CDKHueckelAromaticityDetector
extends Object

Deprecated.

use Aromaticity with the ElectronDonation.cdk() model

This aromaticity detector detects the aromaticity based on the Hückel 4n+2 pi-electrons rule applied to isolated ring systems. It assumes CDK atom types to be perceived with the CDKAtomTypeMatcher or with any compatible class. For example:

 Molecule molecule = MoleculeFactory.makePyridineOxide();
 AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(molecule);
 Aromaticity.cdkLegacy().apply(molecule);
 

Important to note is that this aromaticity detector does not allow aromatic ring atoms to have double bonds pointing outwards from the ring, and thus not having pi electrons shared with other ring atoms. If such double bonds are not important, have a look at the DoubleBondAcceptingAromaticityDetector.

Author:

egonw

See Also:

• CDKConstants
• DoubleBondAcceptingAromaticityDetector

Created on:

2007-10-05

Constructor Summary

Constructors

Constructor	Description
CDKHueckelAromaticityDetector()	Deprecated.

Method Summary

Modifier and Type	Method	Description
static boolean	detectAromaticity(IAtomContainer atomContainer)	Deprecated.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

CDKHueckelAromaticityDetector

public CDKHueckelAromaticityDetector()

Deprecated.

Method Details

detectAromaticity

public static boolean detectAromaticity(IAtomContainer atomContainer)
                                 throws CDKException

Deprecated.

Throws:

CDKException