Class 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 Detail

      • AromaticityCalculator

        public AromaticityCalculator()
        Deprecated.
    • Method Detail

      • 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.