Package org.openscience.cdk.isomorphism.matchers

Enum Class Expr.Type

java.lang.Object
java.lang.Enum<Expr.Type>
org.openscience.cdk.isomorphism.matchers.Expr.Type
All Implemented Interfaces:
Serializable, Comparable<Expr.Type>, java.lang.constant.Constable
Enclosing class:
Expr
public static enum Expr.Type extends Enum<Expr.Type>
Types of expression, for use in the Expr tree object.

  • Enum Constant Details

    • TRUE

      public static final Expr.Type TRUE
      Always returns true.

    • FALSE

      public static final Expr.Type FALSE
      Always returns false.

    • IS_AROMATIC

      public static final Expr.Type IS_AROMATIC
      Return true if IAtom.isAromatic() or IBond.isAromatic() is true.

    • IS_ALIPHATIC

      public static final Expr.Type IS_ALIPHATIC
      Return true if IAtom.isAromatic() or IBond.isAromatic() is flase.

    • IS_IN_RING

      public static final Expr.Type IS_IN_RING
      Return true if IAtom.isInRing() or IBond.isInRing() is true.

    • IS_IN_CHAIN

      public static final Expr.Type IS_IN_CHAIN
      Return true if IAtom.isInRing() or IBond.isInRing() is false.

    • IS_HETERO

      public static final Expr.Type IS_HETERO
      Return true if IElement.getAtomicNumber() is neither 6 (carbon) nor 1 (hydrogen).

    • 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_IMPLICIT_HYDROGEN

      public static final Expr.Type HAS_IMPLICIT_HYDROGEN
      True if the hydrogen count (IAtom.getImplicitHydrogenCount()) is > 0.

    • HAS_ISOTOPE

      public static final Expr.Type HAS_ISOTOPE
      True if the atom mass (IIsotope.getMassNumber()) is non-null.

    • HAS_UNSPEC_ISOTOPE

      public static final Expr.Type HAS_UNSPEC_ISOTOPE
      True if the atom mass (IIsotope.getMassNumber()) is null (unspecified).

    • 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.

    • SINGLE_OR_AROMATIC

      public static final Expr.Type SINGLE_OR_AROMATIC
      True if the bond order (IBond.getOrder()) is single or the bond is marked as aromatic (IBond.isAromatic()).

    • DOUBLE_OR_AROMATIC

      public static final Expr.Type DOUBLE_OR_AROMATIC
      True if the bond order (IBond.getOrder()) is double or the bond is marked as aromatic (IBond.isAromatic()).

    • ELEMENT

      public static final Expr.Type ELEMENT
      True if the atomic number (IElement.getAtomicNumber() ()}) of an atom equals the specified 'value'.

    • ALIPHATIC_ELEMENT

      public static final Expr.Type ALIPHATIC_ELEMENT
      True if the atomic number (IElement.getAtomicNumber() ()}) of an atom equals the specified 'value' and IAtom.isAromatic() is false.

    • AROMATIC_ELEMENT

      public static final Expr.Type AROMATIC_ELEMENT
      True if the atomic number (IElement.getAtomicNumber() ()}) of an atom equals the specified 'value' and IAtom.isAromatic() is true.

    • IMPL_H_COUNT

      public static final Expr.Type IMPL_H_COUNT
      True if the hydrogen count (IAtom.getImplicitHydrogenCount()) of an atom equals the specified 'value'.

    • TOTAL_H_COUNT

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

    • DEGREE

      public static final Expr.Type DEGREE
      True if the degree (IAtom.getBondCount()) of an atom equals the specified 'value'.

    • TOTAL_DEGREE

      public static final Expr.Type TOTAL_DEGREE
      True if the total degree (IAtom.getBondCount() + IAtom.getImplicitHydrogenCount()) 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'.

    • ISOTOPE

      public static final Expr.Type ISOTOPE
      True if the mass (IIsotope.getMassNumber()) of an atom equals the specified 'value'.

    • FORMAL_CHARGE

      public static final Expr.Type FORMAL_CHARGE
      True if the formal charge (IAtomType.getFormalCharge()) 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.

    • ALIPHATIC_ORDER

      public static final Expr.Type ALIPHATIC_ORDER
      True if the bond order IBond.getOrder() equals the specified value and the bond is not marked as aromatic (IAtom.isAromatic()).

    • 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 Details

    • values

      public static Expr.Type[] values()
      Returns an array containing the constants of this enum class, in the order they are declared.
      Returns:
      an array containing the constants of this enum class, in the order they are declared

    • valueOf

      public static Expr.Type valueOf(String name)
      Returns the enum constant of this class with the specified name. The string must match exactly an identifier used to declare an enum constant in this class. (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 class has no constant with the specified name
      NullPointerException - if the argument is null