chemaxon.calculations

Class Ring

java.lang.Object

chemaxon.calculations.Ring

All Implemented Interfaces:

chemaxon.license.Licensable

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

Version:

Marvin 5.5, 02/08/2011

Author:

Gyorgy Pirok

Constructor Summary

Constructors

Constructor and Description
Ring()

Method Summary

Methods

Modifier and Type	Method and 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	isAliphaticBond(int b) Determines if a bond 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 Detail

Ring

public Ring()

Method Detail

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.

isAliphaticBond

public boolean isAliphaticBond(int b)

Determines if a bond is not a member of an aromatic ring.

Parameters:

b - index of the bond

Returns:

true if the bond is aliphatic.

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 no ring bonds).

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