Class FractalDimensionMolecule
- java.lang.Object
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- com.actelion.research.chem.properties.fractaldimension.FractalDimensionMolecule
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public class FractalDimensionMolecule extends java.lang.Object
FractalDimensionMoleculeModest v. Korff
Created by korffmo1 on 28.08.18. 04.11.2021 Changed resultFracDimCalc.fractalDimension = Math.log10(nMaxFrags) / Math.log10(nBondsAtMaxNumFrag); into resultFracDimCalc.fractalDimension = Math.log10(nMaxFrags) / Math.log10(nBondsAtMaxNumFrags+1); otherwise we have a division by zero error nBondsAtMaxNumFrags=1. Resulted in infinite complexity score.
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Constructor Summary
Constructors Constructor Description FractalDimensionMolecule(int totalCapacity, boolean elusive)
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description void
finalizeThreads()
static int
getIndexMaxNumUniqueFrags(java.util.List<java.awt.Point> liFragBnds_NumUniqueFrags)
static java.awt.Point
getMaxNumUniqueFrags(java.util.List<java.awt.Point> liFragBnds_NumUniqueFrags)
static int
getSumUniqueFrags(java.util.List<java.awt.Point> liFragBnds_NumUniqueFrags)
ResultFracDimCalc
process(InputObjectFracDimCalc inputObjectFracDimCalc)
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Method Detail
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process
public ResultFracDimCalc process(InputObjectFracDimCalc inputObjectFracDimCalc)
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finalizeThreads
public void finalizeThreads() throws java.lang.Throwable
- Throws:
java.lang.Throwable
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getSumUniqueFrags
public static int getSumUniqueFrags(java.util.List<java.awt.Point> liFragBnds_NumUniqueFrags)
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getMaxNumUniqueFrags
public static java.awt.Point getMaxNumUniqueFrags(java.util.List<java.awt.Point> liFragBnds_NumUniqueFrags)
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getIndexMaxNumUniqueFrags
public static int getIndexMaxNumUniqueFrags(java.util.List<java.awt.Point> liFragBnds_NumUniqueFrags)
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