Package chemaxon.calculations

Class Ring

java.lang.Object
chemaxon.calculations.Ring
All Implemented Interfaces:
chemaxon.license.Licensable
@PublicApi public class Ring extends Object implements chemaxon.license.Licensable
The ring class provides information of the ring types in a molecule.
Since:
Marvin 5.5

  • Constructor Summary

    Constructors
    Constructor
    Description
    Ring()
     

  • Method Summary

    Modifier and Type
    Method
    Description
    int
    aliphaticAtomCount()
    Calculates the number of all aliphatic atoms in the molecule excluding hydrogens.
    int
    aliphaticBondCount()
    Calculates the number of all aliphatic bonds in the molecule excluding bonds connected to hydrogens.
    int
    aliphaticRingCount()
    Calculates the number of aliphatic ring systems of the molecule.
    int
    aliphaticRingCount(int size)
    Calculates the number of aliphatic rings (SSSR smallest set of smallest rings) of a given size in the molecule.
    int[][]
    aliphaticRings()
    Identifies the aliphatic rings in the molecule.
    int[][]
    aliphaticRings(int size)
    Identifies aliphatic rings in the molecule having a given size (number of atoms).
    int
    aromaticAtomCount()
    Calculates the number of all aromatic atoms in the molecule.
    int
    aromaticBondCount()
    Calculates the number of all aromatic bonds in the molecule.
    int
    aromaticRingCount()
    Calculates the number of all aromatic ring systems in the molecule (SSSR).
    int
    aromaticRingCount(int size)
    Calculates the number of aromatic rings (SSSR smallest set of smallest rings) of a given size in the molecule.
    int[][]
    aromaticRings()
    Identifies the aromatic rings in the molecule.
    int[][]
    aromaticRings(int size)
    Indentifies aromatic rings in the molecule having a given size (number of rings).
    int
    carboaliphaticRingCount()
    Calculates the number of carboaliphatic rings in the molecule (aliphatic rings containing carbon atoms only).
    int
    carboaromaticRingCount()
    Calculates the number of carboaromatic rings in the molecule (aromatic rings containing carbon atoms only).
    int
    carboRingCount()
    Calculates the number of carbocyclic rings in the molecule (rings containing carbon atoms only).
    int
    carboRingCount(int size)
    Calculates the number of carbocyclic rings in the molecule (rings containing at least a non-carbon atom).
    int[][]
    carboRings()
    Identifies carbocyclic rings in the molecule (rings containing carbon atoms only).
    int[][]
    carboRings(int size)
    Identifies carbocyclic rings in the molecule (rings containing carbon atoms only) having the given number of atoms.
    int
    chainAtomCount()
    Calculates the number of chain atoms in the molecule excluding hydrogens.
    int
    chainBondCount()
    Calculates the number of chain bonds in the molecule excluding bonds of hydrogen atoms.
    int
    fusedAliphaticRingCount()
    Calculates the number of fused aliphatic rings (SSSR smallest set of smallest aliphatic rings) in the molecule.
    int
    fusedAliphaticRingCount(int size)
    Calculates the number of fused aliphatic rings in the molecule (rings s).
    int[][]
    fusedAliphaticRings()
    Identifies fused aliphatic rings (SSSR smallest set of smallest aliphatic rings) in the molecule.
    int[][]
    fusedAliphaticRings(int size)
    Identifies fused aliphatic rings (SSSR smallest set of smallest aliphatic rings) in the molecule having the given size (number of atoms).
    int
    fusedAromaticRingCount()
    Calculates the number of fused aromatic rings (SSSR smallest set of smallest aromatic rings) in the molecule.
    int
    fusedAromaticRingCount(int size)
    Calculates the number of fused aromatic rings in the molecule (rings s).
    int[][]
    fusedAromaticRings()
    Identifies fused aromatic rings (SSSR smallest set of smallest aromatic rings) in the molecule.
    int[][]
    fusedAromaticRings(int size)
    Identifies fused aromatic rings (SSSR smallest set of smallest aromatic rings) in the molecule having the given size (number of atoms).
    int
    fusedRingCount()
    Calculates the number of fused rings (SSSR smallest set of smallest rings) in the molecule.
    MoleculeGraph
    getMolecule()
    Retrieves the input molecule
    int
    heteroaliphaticRingCount()
    Calculates the number of aliphatic heterocyclic rings in the molecule (aliphatic rings containing at least a non-carbon atom).
    int
    heteroaliphaticRingCount(int size)
    Calculates the number of aliphatic heterocyclic rings in the molecule (aliphatic rings containing at least a non-carbon atom) having a given size (number of atoms).
    int[][]
    heteroaliphaticRings()
    Identifies heteroaliphatic rings in the molecule (aliphatic rings containing at least a non-carbon atom).
    int[][]
    heteroaliphaticRings(int size)
    Identifies heteroaliphatic rings in the molecule (aliphatic rings containing at least a non-carbon atom) having a given size (number of atoms).
    int
    heteroaromaticRingCount()
    Calculates the number of aromatic heterocyclic rings in the molecule (aromatic rings containing non-carbon atoms).
    int
    heteroaromaticRingCount(int size)
    Calculates the number of aromatic heterocyclic rings in the molecule (aromatic rings containing at least a non-carbon atom) having a given size (number of atoms).
    int[][]
    heteroaromaticRings()
    Identifies heteroaromatic rings in the molecule (aromatic rings containing at least a non-carbon atom).
    int[][]
    heteroaromaticRings(int size)
    Identifies heteroaromatic rings in the molecule (aromatic rings containing at least a non-carbon atom) having a given size (number of atoms).
    int
    heteroRingCount()
    Calculates the number of heterocyclic rings in the molecule (rings containing at least a non-carbon atom).
    int
    heteroRingCount(int size)
    Calculates the number of heterocyclic rings in the molecule (rings containing at least a non-carbon atom).
    int[][]
    heteroRings()
    Identifies heterocyclic rings in the molecule (rings containing at least a non-carbon atom).
    int[][]
    heteroRings(int size)
    Indentifies hetero rings in the molecule having a given size (number of atoms).
    boolean
    isAliphaticAtom(int a)
    Determines if an atom is not a member of an aromatic ring.
    boolean
    isAromaticAtom(int a)
    Determines if an atom is a member of an aromatic ring.
    boolean
    isAromaticBond(int b)
    Determines if a bond is a member of an aromatic ring.
    boolean
    isChainAtom(int a)
    Determines if an atom a ring bond or a chain bond.
    boolean
    isChainBond(int b)
    Determines if a bond is a ring bond or a chain bond.
    boolean
    isLicensed()
    This method is for internal use only.
    boolean
    isRingAtom(int a)
    Determines if an atom a ring bond or a chain bond.
    boolean
    isRingBond(int b)
    Determines if a bond is a ring bond or a chain bond.
    int[]
    largestRing()
    Identifies the atoms of the largest ring (number of atoms) in the molecule.
    int
    largestRingSize()
    Calculates the size of the largest ring in the molecule (SSSR based).
    int
    largestRingSizeOfAtom(int a)
    Calculates the size of the largest ring an atom is a member of (SSSR based).
    int[]
    largestRingSystem()
    Identifies the atoms of the largest ring system (number of rings) in the molecule.
    int
    largestRingSystemSize()
    Calculates the size of the largest ring system (number of rings) in the molecule.
    int
    ringAtomCount()
    Calculates the number of ring atoms in the molecule.
    int
    ringBondCount()
    Calculates the number of ring bonds in the molecule.
    int
    ringCount()
    Calculates the number of rings (SSSR smallest set of smallest rings) in the molecule.
    int
    ringCount(int size)
    Calculates the number of rings (SSSR smallest set of smallest rings) of a given size in the molecule.
    int
    ringCountOfAtom(int a)
    Calculates the number of rings (SSSR smallest set of smallest rings) an atom is part of.
    int[][]
    rings()
    Identifies the rings in the molecule.
    int[][]
    rings(int size)
    Identifies rings in the molecule having a given size.
    int
    ringSystemCount()
    Calculates the number of ring systems.
    int
    ringSystemCount(int size)
    Identifies ring systems having a given size (number of rings) in the molecule.
    int[][]
    ringSystems()
    Identifies the ring systems in the molecule.
    int[][]
    ringSystems(int size)
    Indentifies the ring systems in the molecule having a given size (number of rings).
    void
    setLicenseEnvironment(String env)
    This method is for internal use only.
    void
    setMolecule(MoleculeGraph mol)
    Specifies a molecule to calculate with.
    void
    setMolecule(MoleculeGraph mol, int aromatizationMode)
    Specifies a molecule to calculate with.
    int[]
    smallestRing()
    Identifies the smallest ring (number of atoms) in the molecule.
    int
    smallestRingSize()
    Calculates the size of the smallest ring in the molecule.
    int
    smallestRingSizeOfAtom(int a)
    Calculates the size of the smallest ring an atom is a member of.
    int[]
    smallestRingSystem()
    Identifies the smallest ring system (number of rings) in the molecule.
    int
    smallestRingSystemSize()
    Calculates the size of the smallest ring system (number of rings) in the molecule.

    Methods inherited from class java.lang.Object

    clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

  • Constructor Details

    • Ring

      public Ring()

  • Method Details

    • getMolecule

      public MoleculeGraph getMolecule()
      Retrieves the input molecule
      Returns:
      the molecule to calculate with

    • setMolecule

      public void setMolecule(MoleculeGraph mol)
      Specifies a molecule to calculate with.
      Parameters:
      mol - the molecule to calculate with

    • setMolecule

      public void setMolecule(MoleculeGraph mol, int aromatizationMode)
      Specifies a molecule to calculate with.
      Parameters:
      mol - the molecule to calculate with
      aromatizationMode - specifies the algorithm for aromatization. Possible values:
      • AROM_BASIC - Basic aromatization
      • AROM_GENERAL - General (Daylight compatible) aromatization
      • AROM_LOOSE - Loose aromatization

    • aliphaticAtomCount

      public int aliphaticAtomCount()
      Calculates the number of all aliphatic atoms in the molecule excluding hydrogens.
      Returns:
      number of aliphatic atoms in the molecule

    • aliphaticBondCount

      public int aliphaticBondCount()
      Calculates the number of all aliphatic bonds in the molecule excluding bonds connected to hydrogens.
      Returns:
      number of aliphatic bonds in the molecule

    • aliphaticRingCount

      public int aliphaticRingCount()
      Calculates the number of aliphatic ring systems of the molecule. Any ring containing an aliphatic atom/bond is considered aliphatic. Thus, aliphatic rings can contain some aromatic bonds too.
      Returns:
      number of aliphatic rings in the molecule

    • aliphaticRingCount

      public int aliphaticRingCount(int size)
      Calculates the number of aliphatic rings (SSSR smallest set of smallest rings) of a given size in the molecule.
      Parameters:
      size - size of the ring to count
      Returns:
      number of aliphatic rings with the specified size in the molecule
      Since:
      version 5.1

    • aliphaticRings

      public int[][] aliphaticRings()
      Identifies the aliphatic rings in the molecule.
      Returns:
      aliphatic rings of the molecule (null if the molecule does not contain aliphatic rings)
      Since:
      version 5.2

    • aliphaticRings

      public int[][] aliphaticRings(int size)
      Identifies aliphatic rings in the molecule having a given size (number of atoms).
      Parameters:
      size - size of the aliphatic rings to return
      Returns:
      aliphatic rings in the molecule having the given size (null if the molecule does not contain aliphatic rings)
      Since:
      version 5.2

    • aromaticAtomCount

      public int aromaticAtomCount()
      Calculates the number of all aromatic atoms in the molecule.
      Returns:
      number of aromatic atoms in the molecule

    • aromaticBondCount

      public int aromaticBondCount()
      Calculates the number of all aromatic bonds in the molecule.
      Returns:
      number of aromatic bonds in the molecule

    • aromaticRingCount

      public int aromaticRingCount()
      Calculates the number of all aromatic ring systems in the molecule (SSSR). Sometimes, aromatic rings are not part of the standard SSSR ring set. Thus, the sum of the aliphatic and aromatic rings can be greater than the number of rings.
      Returns:
      number of aromatic rings in the molecule

    • aromaticRingCount

      public int aromaticRingCount(int size)
      Calculates the number of aromatic rings (SSSR smallest set of smallest rings) of a given size in the molecule.
      Parameters:
      size - size of the ring to count
      Returns:
      number of aromatic rings with the specified size in the molecule
      Since:
      version 5.1

    • aromaticRings

      public int[][] aromaticRings()
      Identifies the aromatic rings in the molecule.
      Returns:
      aromatic rings of the molecule (null if the molecule is aliphatic)
      Since:
      version 5.2

    • aromaticRings

      public int[][] aromaticRings(int size)
      Indentifies aromatic rings in the molecule having a given size (number of rings).
      Parameters:
      size - size of the aromatic rings to return
      Returns:
      aromatic rings in the molecule having the given size (null if the molecule is aliphatic or contains different sized aromatic rings only)
      Since:
      version 5.2

    • carboaliphaticRingCount

      public int carboaliphaticRingCount()
      Calculates the number of carboaliphatic rings in the molecule (aliphatic rings containing carbon atoms only).
      Returns:
      number of carboaliphatic rings

    • carboaromaticRingCount

      public int carboaromaticRingCount()
      Calculates the number of carboaromatic rings in the molecule (aromatic rings containing carbon atoms only).
      Returns:
      number of carboaromatic rings

    • carboRingCount

      public int carboRingCount()
      Calculates the number of carbocyclic rings in the molecule (rings containing carbon atoms only).
      Returns:
      number of carbocyclic rings

    • carboRingCount

      public int carboRingCount(int size)
      Calculates the number of carbocyclic rings in the molecule (rings containing at least a non-carbon atom).
      Parameters:
      size - size of the rings to count
      Returns:
      number of carbocyclic rings with the given size
      Since:
      version 5.2

    • carboRings

      public int[][] carboRings()
      Identifies carbocyclic rings in the molecule (rings containing carbon atoms only).
      Returns:
      carbocyclic rings (null if no carbocyclic ring found in the molecule.
      Since:
      version 5.2

    • carboRings

      public int[][] carboRings(int size)
      Identifies carbocyclic rings in the molecule (rings containing carbon atoms only) having the given number of atoms.
      Parameters:
      size - size of the rings to count
      Returns:
      carbocyclic rings with the given size (null if no carbocyclic ring found in the molecule.
      Since:
      version 5.2

    • chainAtomCount

      public int chainAtomCount()
      Calculates the number of chain atoms in the molecule excluding hydrogens.
      Returns:
      number of chain atoms in the molecule

    • chainBondCount

      public int chainBondCount()
      Calculates the number of chain bonds in the molecule excluding bonds of hydrogen atoms.
      Returns:
      number of chain bonds in the molecule

    • fusedAliphaticRingCount

      public int fusedAliphaticRingCount()
      Calculates the number of fused aliphatic rings (SSSR smallest set of smallest aliphatic rings) in the molecule.
      Returns:
      number of fused aliphatic rings in the molecule

    • fusedAliphaticRingCount

      public int fusedAliphaticRingCount(int size)
      Calculates the number of fused aliphatic rings in the molecule (rings s).
      Parameters:
      size - size of the fused aliphatic rings to count
      Returns:
      number of fused aliphatic rings having the given size
      Since:
      version 5.2

    • fusedAliphaticRings

      public int[][] fusedAliphaticRings()
      Identifies fused aliphatic rings (SSSR smallest set of smallest aliphatic rings) in the molecule.
      Returns:
      atom indexes of the fused aliphatic rings in the molecule
      Since:
      version 5.2

    • fusedAliphaticRings

      public int[][] fusedAliphaticRings(int size)
      Identifies fused aliphatic rings (SSSR smallest set of smallest aliphatic rings) in the molecule having the given size (number of atoms).
      Parameters:
      size - size of the fused aliphatic rings to count
      Returns:
      atom indexes of the fused aliphatic rings in the molecule having the given number of atoms
      Since:
      version 5.2

    • fusedAromaticRingCount

      public int fusedAromaticRingCount()
      Calculates the number of fused aromatic rings (SSSR smallest set of smallest aromatic rings) in the molecule.
      Returns:
      number of fused aromatic rings in the molecule

    • fusedAromaticRingCount

      public int fusedAromaticRingCount(int size)
      Calculates the number of fused aromatic rings in the molecule (rings s).
      Parameters:
      size - size of the fused aromatic rings to count
      Returns:
      number of fused aromatic rings having the given size
      Since:
      version 5.2

    • fusedAromaticRings

      public int[][] fusedAromaticRings()
      Identifies fused aromatic rings (SSSR smallest set of smallest aromatic rings) in the molecule.
      Returns:
      atom indexes of the fused aromatic rings in the molecule
      Since:
      version 5.2

    • fusedAromaticRings

      public int[][] fusedAromaticRings(int size)
      Identifies fused aromatic rings (SSSR smallest set of smallest aromatic rings) in the molecule having the given size (number of atoms).
      Parameters:
      size - size of the fused aromatic rings to count
      Returns:
      atom indexes of the fused aromatic rings in the molecule
      Since:
      version 5.2

    • fusedRingCount

      public int fusedRingCount()
      Calculates the number of fused rings (SSSR smallest set of smallest rings) in the molecule.
      Returns:
      number of fused rings in the molecule

    • heteroaliphaticRingCount

      public int heteroaliphaticRingCount()
      Calculates the number of aliphatic heterocyclic rings in the molecule (aliphatic rings containing at least a non-carbon atom).
      Returns:
      number of heteroaliphatic rings
      Since:
      version 5.2

    • heteroaliphaticRingCount

      public int heteroaliphaticRingCount(int size)
      Calculates the number of aliphatic heterocyclic rings in the molecule (aliphatic rings containing at least a non-carbon atom) having a given size (number of atoms).
      Parameters:
      size - size of the heteroaliphatc rings to count
      Returns:
      number of heteroaliphatic rings having the given size
      Since:
      version 5.2

    • heteroaliphaticRings

      public int[][] heteroaliphaticRings()
      Identifies heteroaliphatic rings in the molecule (aliphatic rings containing at least a non-carbon atom).
      Returns:
      atom indexes of heteroaliphatic rings
      Since:
      version 5.2

    • heteroaliphaticRings

      public int[][] heteroaliphaticRings(int size)
      Identifies heteroaliphatic rings in the molecule (aliphatic rings containing at least a non-carbon atom) having a given size (number of atoms).
      Parameters:
      size - size of the heteroaliphatic rings to count
      Returns:
      heteroaliphatic rings having the given size
      Since:
      version 5.2

    • heteroaromaticRingCount

      public int heteroaromaticRingCount()
      Calculates the number of aromatic heterocyclic rings in the molecule (aromatic rings containing non-carbon atoms).
      Returns:
      number of aromatic heterocyclic rings

    • heteroaromaticRingCount

      public int heteroaromaticRingCount(int size)
      Calculates the number of aromatic heterocyclic rings in the molecule (aromatic rings containing at least a non-carbon atom) having a given size (number of atoms).
      Parameters:
      size - size of the heteroaromatic rings to count
      Returns:
      number of heteroaromatic rings having the given size
      Since:
      version 5.2

    • heteroaromaticRings

      public int[][] heteroaromaticRings()
      Identifies heteroaromatic rings in the molecule (aromatic rings containing at least a non-carbon atom).
      Returns:
      heteroaromatic rings
      Since:
      version 5.2

    • heteroaromaticRings

      public int[][] heteroaromaticRings(int size)
      Identifies heteroaromatic rings in the molecule (aromatic rings containing at least a non-carbon atom) having a given size (number of atoms).
      Parameters:
      size - size of the heteroaromatic rings to count
      Returns:
      heteroaromatic rings having the given size
      Since:
      version 5.2

    • heteroRingCount

      public int heteroRingCount()
      Calculates the number of heterocyclic rings in the molecule (rings containing at least a non-carbon atom).
      Returns:
      number of heterocyclic rings

    • heteroRingCount

      public int heteroRingCount(int size)
      Calculates the number of heterocyclic rings in the molecule (rings containing at least a non-carbon atom).
      Parameters:
      size - size of the rings to count
      Returns:
      number of heterocyclic rings
      Since:
      version 5.2

    • heteroRings

      public int[][] heteroRings()
      Identifies heterocyclic rings in the molecule (rings containing at least a non-carbon atom).
      Returns:
      heterocyclic rings (null of no heterocyclic ring found in the molecule.
      Since:
      version 5.2

    • heteroRings

      public int[][] heteroRings(int size)
      Indentifies hetero rings in the molecule having a given size (number of atoms).
      Parameters:
      size - size of the hetero rings to return (zero returns all)
      Returns:
      hetero rings in the molecule having the given size (null if the molecule does not contain hetero rings)
      Since:
      version 5.2

    • isAliphaticAtom

      public boolean isAliphaticAtom(int a)
      Determines if an atom is not a member of an aromatic ring.
      Parameters:
      a - index of the atom
      Returns:
      true if the atom is aliphatic.

    • isAromaticAtom

      public boolean isAromaticAtom(int a)
      Determines if an atom is a member of an aromatic ring.
      Parameters:
      a - index of the atom
      Returns:
      true if the atom is aromatic.

    • isAromaticBond

      public boolean isAromaticBond(int b)
      Determines if a bond is a member of an aromatic ring.
      Parameters:
      b - index of the bond
      Returns:
      true if the bond is aromatic.

    • isChainAtom

      public boolean isChainAtom(int a)
      Determines if an atom a ring bond or a chain bond.
      Parameters:
      a - index of the atom
      Returns:
      true if the atom is a chain atom (has no ring bonds).

    • isChainBond

      public boolean isChainBond(int b)
      Determines if a bond is a ring bond or a chain bond.
      Parameters:
      b - index of the bond
      Returns:
      true if the bond is a chain bond, false if ring bond

    • isRingAtom

      public boolean isRingAtom(int a)
      Determines if an atom a ring bond or a chain bond.
      Parameters:
      a - index of the atom
      Returns:
      true if the atom is a ring atom (has a ring bond).

    • isRingBond

      public boolean isRingBond(int b)
      Determines if a bond is a ring bond or a chain bond.
      Parameters:
      b - index of the bond
      Returns:
      true if the bond is a ring bond, false if chain bond

    • largestRing

      public int[] largestRing()
      Identifies the atoms of the largest ring (number of atoms) in the molecule.
      Returns:
      atom indexes of the largest ring in the molecule (null when acyclic)
      Since:
      version 5.2

    • largestRingSize

      public int largestRingSize()
      Calculates the size of the largest ring in the molecule (SSSR based).
      Returns:
      size of the largest ring in the molecule (0 when acyclic)

    • largestRingSizeOfAtom

      public int largestRingSizeOfAtom(int a)
      Calculates the size of the largest ring an atom is a member of (SSSR based).
      Returns:
      size of the largest ring (0 when atom is not a member of a ring)

    • largestRingSystem

      public int[] largestRingSystem()
      Identifies the atoms of the largest ring system (number of rings) in the molecule.
      Returns:
      atom indexes of the largest ring system in the molecule (null when acyclic)
      Since:
      version 5.2

    • largestRingSystemSize

      public int largestRingSystemSize()
      Calculates the size of the largest ring system (number of rings) in the molecule.
      Returns:
      size of the largest ring system in the molecule (0 when acyclic)
      Since:
      version 5.1

    • ringAtomCount

      public int ringAtomCount()
      Calculates the number of ring atoms in the molecule.
      Returns:
      number of ring atoms in the molecule

    • ringBondCount

      public int ringBondCount()
      Calculates the number of ring bonds in the molecule.
      Returns:
      number of ring bonds in the molecule

    • ringCount

      public int ringCount()
      Calculates the number of rings (SSSR smallest set of smallest rings) in the molecule.
      Returns:
      number of rings in the molecule

    • ringCount

      public int ringCount(int size)
      Calculates the number of rings (SSSR smallest set of smallest rings) of a given size in the molecule.
      Parameters:
      size - size of the ring to count
      Returns:
      number of rings having the spedified size

    • ringCountOfAtom

      public int ringCountOfAtom(int a)
      Calculates the number of rings (SSSR smallest set of smallest rings) an atom is part of.
      Parameters:
      a - index of the atom
      Returns:
      number of rings the atom is a member of

    • rings

      public int[][] rings()
      Identifies the rings in the molecule.
      Returns:
      rings of the molecule (null if the molecule is acyclic)
      Since:
      version 5.2

    • rings

      public int[][] rings(int size)
      Identifies rings in the molecule having a given size.
      Parameters:
      size - size of the ring systems to return
      Returns:
      rings of the molecule having the given size (null if the molecule is acyclic or contains different rings only)
      Since:
      version 5.2

    • ringSystemCount

      public int ringSystemCount()
      Calculates the number of ring systems. Fused and spiro rings belong to one ring system.
      Returns:
      number of ring systems in the molecule
      Since:
      version 5.1

    • ringSystemCount

      public int ringSystemCount(int size)
      Identifies ring systems having a given size (number of rings) in the molecule. Fused and spiro rings belong to one ring system.
      Parameters:
      size - size of the ring to count
      Returns:
      number of ring systems with the specified size in the molecule
      Since:
      version 5.1

    • ringSystems

      public int[][] ringSystems()
      Identifies the ring systems in the molecule. Fused and spiro rings belong to one ring system.
      Returns:
      ring systems in the molecule (null if the molecule is acyclic)
      Since:
      version 5.2

    • ringSystems

      public int[][] ringSystems(int size)
      Indentifies the ring systems in the molecule having a given size (number of rings). Fused and spiro rings belong to one ring system.
      Parameters:
      size - size of the ring systems to return
      Returns:
      ring systems in the molecule having the given size (null if the molecule is acyclic or contains different rings only)
      Since:
      version 5.2

    • smallestRing

      public int[] smallestRing()
      Identifies the smallest ring (number of atoms) in the molecule.
      Returns:
      atom indexes of the smallest ring in the molecule (null when acyclic)
      Since:
      version 5.2

    • smallestRingSize

      public int smallestRingSize()
      Calculates the size of the smallest ring in the molecule.
      Returns:
      size of the smallest ring in the molecule (0 when acyclic)

    • smallestRingSystem

      public int[] smallestRingSystem()
      Identifies the smallest ring system (number of rings) in the molecule.
      Returns:
      atom indexes of the smallest ring system in the molecule (null when acyclic)
      Since:
      version 5.2

    • smallestRingSystemSize

      public int smallestRingSystemSize()
      Calculates the size of the smallest ring system (number of rings) in the molecule.
      Returns:
      size of the smallest ring system in the molecule (0 when acyclic)
      Since:
      version 5.1

    • smallestRingSizeOfAtom

      public int smallestRingSizeOfAtom(int a)
      Calculates the size of the smallest ring an atom is a member of.
      Returns:
      size of the smallest ring (0 when atom is not a member of a ring)

    • setLicenseEnvironment

      public void setLicenseEnvironment(String env)
      This method is for internal use only.
      Specified by:
      setLicenseEnvironment in interface chemaxon.license.Licensable

    • isLicensed

      public boolean isLicensed()
      This method is for internal use only.
      Specified by:
      isLicensed in interface chemaxon.license.Licensable