Class BondMatcher


  • public abstract class BondMatcher
    extends Object
    Defines compatibility checking of bonds for (subgraph)-isomorphism mapping.
    Author:
    John May
    Belongs to CDK module:
    isomorphism
    • Constructor Detail

      • BondMatcher

        public BondMatcher()
    • Method Detail

      • matches

        public abstract boolean matches​(IBond bond1,
                                        IBond bond2)
        Determines if bond1 is compatible with bond2.
        Parameters:
        bond1 - a bond from the query structure
        bond2 - a bond from the target structure
        Returns:
        the bonds are compatible
      • forAny

        public static BondMatcher forAny()
        All bonds are compatible.
        Returns:
        a bond matcher
      • forStrictOrder

        public static BondMatcher forStrictOrder()
        Bonds are compatible if they are both aromatic or their orders are equal and they are non-aromatic. Under this matcher a single/double bond will not match a single/double bond which is aromatic.
        Returns:
        a bond matcher
      • forOrder

        public static BondMatcher forOrder()
        Bonds are compatible if they are both aromatic or their orders are equal. This matcher allows a single/double bond to match a single/double aromatic bond.
        Returns:
        a bond matcher
      • forQuery

        public static BondMatcher forQuery()
        Bonds are compatible if the first bond1 (an IQueryBond) matches the second, bond2.
        Returns:
        a bond matcher