Class CDKHueckelAromaticityDetector

java.lang.Object
org.openscience.cdk.aromaticity.CDKHueckelAromaticityDetector

@Deprecated public class CDKHueckelAromaticityDetector extends Object
Deprecated.
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:
Source code:
main
Belongs to CDK module:
standard
Created on:
2007-10-05
  • Constructor Details

    • CDKHueckelAromaticityDetector

      public CDKHueckelAromaticityDetector()
      Deprecated.
  • Method Details