Class HuLuIndexTool
java.lang.Object
org.openscience.cdk.graph.invariant.HuLuIndexTool
Collection of methods for the calculation of topological indices of a
molecular graph as described in [Chang-Yu Hu and Lu Xu. J. Chem. Inf. Comput. Sci.. 1996. 36].
- Author:
- Mark Vine, John Mayfield
- Source code:
- main
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionstatic int[]
getAtomLayers
(int[][] apspMatrix) static double
getEAIDNumber
(IAtomContainer atomContainer) Calculates the extended adjacency matrix index.static double[][]
Compute the extended adjacency matrix as described in [Chang-Yu Hu and Lu Xu. J. Chem. Inf. Comput. Sci.. 1996. 36].static double
getSqrtRadii
(IAtom atom)
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Constructor Details
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HuLuIndexTool
public HuLuIndexTool()
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Method Details
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getSqrtRadii
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getExtendedAdjacencyMatrix
Compute the extended adjacency matrix as described in [Chang-Yu Hu and Lu Xu. J. Chem. Inf. Comput. Sci.. 1996. 36].- Parameters:
mol
- the molecule- Returns:
- extended adjacency matrix
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getAtomLayers
public static int[] getAtomLayers(int[][] apspMatrix) -
getEAIDNumber
public static double getEAIDNumber(IAtomContainer atomContainer) throws NoSuchAtomException, BadMatrixFormatException, IndexOutOfBoundsException Calculates the extended adjacency matrix index. An implementation of the algorithm published in [Chang-Yu Hu and Lu Xu. J. Chem. Inf. Comput. Sci.. 1996. 36].- Throws:
NoSuchAtomException
BadMatrixFormatException
IndexOutOfBoundsException
- Keywords:
- EAID number
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