Class AromaticityCalculator

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

@Deprecated public class AromaticityCalculator extends Object
Deprecated.
Author:
Oliver Horlacher <oliver.horlacher@therastrat.com>
Source code:
main
Belongs to CDK module:
standard
Keywords:
aromaticity detector
Created on:
2002-03-14
  • Constructor Details

    • AromaticityCalculator

      public AromaticityCalculator()
      Deprecated.
  • Method Details

    • isAromatic

      public static boolean isAromatic(IRing ring, IAtomContainer atomContainer)
      Deprecated.
      Tests the ring in the molecule for aromaticity. Uses the Hückel rule (4n + 2) pie electrons. sp2 hybridized C contibute 1 electron non sp2 hybridized heteroatoms contribute 2 electrons (N and O should never be sp in or anything else in a ring and d electron elements get to complicated) sp2 hybridized heteroatoms contribute 1 electron hybridization is worked out by counting the number of bonds with order 2. Therefore sp2 hybridization is assumed if there is one bond of order 2. Otherwise sp3 hybridization is assumed.
      Parameters:
      ring - the ring to test
      atomContainer - the AtomContainer the ring is in
      Returns:
      true if the ring is aromatic false otherwise.