org.openscience.cdk.aromaticity

Class CDKHueckelAromaticityDetector

java.lang.Object

org.openscience.cdk.aromaticity.CDKHueckelAromaticityDetector

Deprecated.

use Aromaticity with the ElectronDonation.cdk() model

@Deprecated
public class CDKHueckelAromaticityDetector
extends Object

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

Source code:

master

Belongs to CDK module:

standard

Created on:

2007-10-05

Constructor Summary

Constructors

Constructor and Description
CDKHueckelAromaticityDetector() Deprecated.

Method Summary

Modifier and Type	Method and 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 Detail

CDKHueckelAromaticityDetector

public CDKHueckelAromaticityDetector()

Deprecated.

Method Detail

detectAromaticity

public static boolean detectAromaticity(IAtomContainer atomContainer)
                                 throws CDKException

Deprecated.

Throws:

CDKException