org.openscience.cdk.signature

Class SignatureQuotientGraph

java.lang.Object

signature.AbstractQuotientGraph

org.openscience.cdk.signature.SignatureQuotientGraph

public class SignatureQuotientGraph
extends signature.AbstractQuotientGraph

A signature quotient graph has a vertex for every signature symmetry class and an edge for each bond in the molecule between atoms in their class. So a structure where all the atoms are in the same symmetry class will have a quotient graph with one vertex and one loop edge. At the other extreme, a structure where every atom is in a different class will have a quotient graph the same as the molecule.

Author:

maclean

Source code:

master

Belongs to CDK module:

signature

Constructor Summary

Constructors

Constructor and Description
SignatureQuotientGraph(IAtomContainer atomContainer) Construct a quotient graph from the symmetry classes generated from the atom container.
SignatureQuotientGraph(IAtomContainer atomContainer, int height) Construct a quotient graph using symmetry classes defined by signatures of height height.

Method Summary

Methods

Modifier and Type	Method and Description
boolean	isConnected(int index1, int index2)

Methods inherited from class signature.AbstractQuotientGraph

construct, getEdgeCount, getVertexCount, getVertexSignatureStrings, numberOfLoopEdges, toString

Methods inherited from class java.lang.Object

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

Constructor Detail

SignatureQuotientGraph

public SignatureQuotientGraph(IAtomContainer atomContainer)

Construct a quotient graph from the symmetry classes generated from the atom container.

Parameters:

atomContainer - the structure to use

SignatureQuotientGraph

public SignatureQuotientGraph(IAtomContainer atomContainer,
                      int height)

Construct a quotient graph using symmetry classes defined by signatures of height height.

Parameters:

atomContainer - the structure to use

height - the height of the signatures

Method Detail

isConnected

public boolean isConnected(int index1,
                  int index2)

Specified by:

isConnected in class signature.AbstractQuotientGraph