Package 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:
- main
- Belongs to CDK module:
- signature
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Constructor Summary
ConstructorsConstructorDescriptionSignatureQuotientGraph
(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 heightheight
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Method Summary
Methods inherited from class signature.AbstractQuotientGraph
construct, getEdgeCount, getVertexCount, getVertexSignatureStrings, numberOfLoopEdges, toString
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Constructor Details
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SignatureQuotientGraph
Construct a quotient graph from the symmetry classes generated from the atom container.- Parameters:
atomContainer
- the structure to use
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SignatureQuotientGraph
Construct a quotient graph using symmetry classes defined by signatures of heightheight
.- Parameters:
atomContainer
- the structure to useheight
- the height of the signatures
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Method Details
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isConnected
public boolean isConnected(int index1, int index2) - Specified by:
isConnected
in classsignature.AbstractQuotientGraph
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