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:
main
Belongs to CDK module:
signature
  • Constructor Summary

    Constructors
    Constructor
    Description
    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

    Modifier and Type
    Method
    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 Details

    • 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 Details

    • isConnected

      public boolean isConnected(int index1, int index2)
      Specified by:
      isConnected in class signature.AbstractQuotientGraph