Enum Expr.Type

    • Enum Constant Detail

      • TRUE

        public static final Expr.Type TRUE
        Always returns true.
      • FALSE

        public static final Expr.Type FALSE
        Always returns false.
      • IS_ALIPHATIC_HETERO

        public static final Expr.Type IS_ALIPHATIC_HETERO
        Return true if IElement.getAtomicNumber() is neither 6 (carbon) nor 1 (hydrogen) and the atom is aliphatic.
      • HAS_HETERO_SUBSTITUENT

        public static final Expr.Type HAS_HETERO_SUBSTITUENT
        True if the atom is adjacent to a hetero atom.
      • HAS_ALIPHATIC_HETERO_SUBSTITUENT

        public static final Expr.Type HAS_ALIPHATIC_HETERO_SUBSTITUENT
        True if the atom is adjacent to an aliphatic hetero atom.
      • UNSATURATED

        public static final Expr.Type UNSATURATED
        True if the atom is unsaturated. TODO: check if CACTVS if double bond to non-carbons are counted.
      • SINGLE_OR_DOUBLE

        public static final Expr.Type SINGLE_OR_DOUBLE
        True if the bond order (IBond.getOrder()) is single or double.
      • TOTAL_H_COUNT

        public static final Expr.Type TOTAL_H_COUNT
        True if the total hydrogen count of an atom equals the specified 'value'.
      • HEAVY_DEGREE

        public static final Expr.Type HEAVY_DEGREE
        True if the degree (IAtom.getBondCount()) - any hydrogen atoms x* equals the specified 'value'.
      • VALENCE

        public static final Expr.Type VALENCE
        True if the valence of an atom equals the specified 'value'.
      • RING_BOND_COUNT

        public static final Expr.Type RING_BOND_COUNT
        True if the ring bond count of an atom equals the specified 'value'.
      • RING_COUNT

        public static final Expr.Type RING_COUNT
        True if the number of rings this atom belongs to matches the specified 'value'. Here a ring means a member of the Minimum Cycle Basis (MCB) (aka Smallest Set of Smallest Rings). Since the MCB is non-unique the numbers often don't make sense of bicyclo systems.
      • RING_SMALLEST

        public static final Expr.Type RING_SMALLEST
        True if the smallest ring this atom belongs to equals the specified 'value'
      • RING_SIZE

        public static final Expr.Type RING_SIZE
        True if the this atom belongs to a ring equal to the specified 'value'
      • HYBRIDISATION_NUMBER

        public static final Expr.Type HYBRIDISATION_NUMBER
        True if the this atom hybridisation (IAtomType.getHybridization()) is equal to the specified 'value'. SP1=1, SP2=2, SP3=3, SP3D1=4, SP3D2=5, SP3D3=6, SP3D4=7, SP3D5=8.
      • HETERO_SUBSTITUENT_COUNT

        public static final Expr.Type HETERO_SUBSTITUENT_COUNT
        True if the number hetero atoms (see IS_HETERO) this atom is next to is equal to the specified value.
      • ALIPHATIC_HETERO_SUBSTITUENT_COUNT

        public static final Expr.Type ALIPHATIC_HETERO_SUBSTITUENT_COUNT
        True if the number hetero atoms (see IS_ALIPHATIC_HETERO) this atom is next to is equal to the specified value.
      • PERIODIC_GROUP

        public static final Expr.Type PERIODIC_GROUP
        True if the periodic table group of this atom is equal to the specified value. For example halogens are Group '17'.
      • INSATURATION

        public static final Expr.Type INSATURATION
        True if the number of double bonds equals the specified value. TODO: check if CACTVS if double bond to non-carbons are counted.
      • REACTION_ROLE

        public static final Expr.Type REACTION_ROLE
        True if an atom has the specified reaction role.
      • STEREOCHEMISTRY

        public static final Expr.Type STEREOCHEMISTRY
        True if an atom or bond has the specified stereochemistry value, see (IStereoElement) for a list of values.
      • ORDER

        public static final Expr.Type ORDER
        True if the bond order IBond.getOrder() equals the specified value and the bond, aromaticity is not check.
      • AND

        public static final Expr.Type AND
        True if both the subexpressions are true.
      • OR

        public static final Expr.Type OR
        True if both either subexpressions are true.
      • NOT

        public static final Expr.Type NOT
        True if the subexpression is not true.
      • RECURSIVE

        public static final Expr.Type RECURSIVE
        Recursive query.
      • NONE

        public static final Expr.Type NONE
        Undefined expression type.
    • Method Detail

      • values

        public static Expr.Type[] values()
        Returns an array containing the constants of this enum type, in the order they are declared. This method may be used to iterate over the constants as follows:
        for (Expr.Type c : Expr.Type.values())
            System.out.println(c);
        
        Returns:
        an array containing the constants of this enum type, in the order they are declared
      • valueOf

        public static Expr.Type valueOf​(String name)
        Returns the enum constant of this type with the specified name. The string must match exactly an identifier used to declare an enum constant in this type. (Extraneous whitespace characters are not permitted.)
        Parameters:
        name - the name of the enum constant to be returned.
        Returns:
        the enum constant with the specified name
        Throws:
        IllegalArgumentException - if this enum type has no constant with the specified name
        NullPointerException - if the argument is null