Package com.actelion.research.chem
Class PropertyCalculator
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- com.actelion.research.chem.PropertyCalculator
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public class PropertyCalculator extends java.lang.Object
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Constructor Summary
Constructors Constructor Description PropertyCalculator(StereoMolecule mol)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description intgetAcceptorCount()intgetDonorCount()doublegetLogP()ParameterizedStringListgetLogPDetail()doublegetLogS()ParameterizedStringListgetLogSDetail()doublegetPolarSurfaceArea()ParameterizedStringListgetPolarSurfaceAreaDetail()intgetRotatableBondCount()intgetStereoCenterCount()
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Constructor Detail
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PropertyCalculator
public PropertyCalculator(StereoMolecule mol)
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Method Detail
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getAcceptorCount
public int getAcceptorCount()
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getDonorCount
public int getDonorCount()
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getLogP
public double getLogP()
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getLogPDetail
public ParameterizedStringList getLogPDetail()
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getLogS
public double getLogS()
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getLogSDetail
public ParameterizedStringList getLogSDetail()
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getPolarSurfaceArea
public double getPolarSurfaceArea()
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getPolarSurfaceAreaDetail
public ParameterizedStringList getPolarSurfaceAreaDetail()
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getRotatableBondCount
public int getRotatableBondCount()
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getStereoCenterCount
public int getStereoCenterCount()
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