Constructor and Description |
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HuLuIndexTool() |
Modifier and Type | Method and Description |
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static void |
displayArray(double[] array)
Lists a 1D array to the System console.
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static void |
displayArray(int[] array)
Lists a 1D array to the System console.
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static void |
displayMatrix(double[][] matrix)
Lists a 2D double matrix to the System console.
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static void |
displayMatrix(int[][] matrix)
Lists a 2D int matrix to the System console.
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static int[] |
getAtomLayers(int[][] apspMatrix) |
static double[] |
getAtomWeights(IAtomContainer atomContainer) |
static double |
getEAIDNumber(IAtomContainer atomContainer)
Calculates the extended adjacency matrix index.
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static double[][] |
getExtendedAdjacenyMatrix(IAtomContainer atomContainer) |
public static double getEAIDNumber(IAtomContainer atomContainer) throws NoSuchAtomException, BadMatrixFormatException, IndexOutOfBoundsException
NoSuchAtomException
BadMatrixFormatException
IndexOutOfBoundsException
public static double[][] getExtendedAdjacenyMatrix(IAtomContainer atomContainer) throws NoSuchAtomException
NoSuchAtomException
public static double[] getAtomWeights(IAtomContainer atomContainer) throws NoSuchAtomException
NoSuchAtomException
public static int[] getAtomLayers(int[][] apspMatrix)
public static void displayMatrix(double[][] matrix)
public static void displayMatrix(int[][] matrix)
public static void displayArray(int[] array)
public static void displayArray(double[] array)
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