Package org.openscience.cdk.aromaticity
Class CDKHueckelAromaticityDetector
- java.lang.Object
-
- org.openscience.cdk.aromaticity.CDKHueckelAromaticityDetector
-
@Deprecated public class CDKHueckelAromaticityDetector extends Object
Deprecated.useAromaticity
with theElectronDonation.cdk()
modelThis 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 theCDKAtomTypeMatcher
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:
- main
- Belongs to CDK module:
- standard
- Created on:
- 2007-10-05
-
-
Constructor Summary
Constructors Constructor Description CDKHueckelAromaticityDetector()
Deprecated.
-
Method Summary
All Methods Static Methods Concrete Methods Deprecated Methods Modifier and Type Method Description static boolean
detectAromaticity(IAtomContainer atomContainer)
Deprecated.
-
-
-
Method Detail
-
detectAromaticity
public static boolean detectAromaticity(IAtomContainer atomContainer) throws CDKException
Deprecated.- Throws:
CDKException
-
-