org.openscience.cdk.graph

Class ConnectivityChecker

java.lang.Object

org.openscience.cdk.graph.ConnectivityChecker

public class ConnectivityChecker
extends Object

Tool class for checking whether the (sub)structure in an AtomContainer is connected. To check whether an AtomContainer is connected this code can be used:

  boolean isConnected = ConnectivityChecker.isConnected(atomContainer);
 

A disconnected AtomContainer can be fragmented into connected fragments by using code like:

   MoleculeSet fragments = ConnectivityChecker.partitionIntoMolecules(disconnectedContainer);
   int fragmentCount = fragments.getAtomContainerCount();
 

Source code:

master

Belongs to CDK module:

standard

Keywords:

connectivity

Constructor Summary

Constructors

Constructor and Description
ConnectivityChecker()

Method Summary

Modifier and Type	Method and Description
static boolean	isConnected(IAtomContainer atomContainer) Check whether a set of atoms in an IAtomContainer is connected.
static IAtomContainerSet	partitionIntoMolecules(IAtomContainer container) Partitions the atoms in an AtomContainer into covalently connected components.
static IAtomContainerSet	partitionIntoMolecules(IAtomContainer container, int[] components)

Methods inherited from class java.lang.Object

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

Constructor Detail

ConnectivityChecker

public ConnectivityChecker()

Method Detail

isConnected

public static boolean isConnected(IAtomContainer atomContainer)

Check whether a set of atoms in an IAtomContainer is connected.

Parameters:

atomContainer - The IAtomContainer to be check for connectedness

Returns:

true if the IAtomContainer is connected

partitionIntoMolecules

public static IAtomContainerSet partitionIntoMolecules(IAtomContainer container)

Partitions the atoms in an AtomContainer into covalently connected components.

Parameters:

container - The AtomContainer to be partitioned into connected components, i.e. molecules

Returns:

A MoleculeSet.

Dictionary pointer(s):

graphPartitioning in the Blue Obelisk Chemoinformatics Dictionary [blue-obelisk:graphPartitioning]

partitionIntoMolecules

public static IAtomContainerSet partitionIntoMolecules(IAtomContainer container,
                                                       int[] components)