Package com.actelion.research.chem
Class PropertyCalculator
- java.lang.Object
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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 int
getAcceptorCount()
int
getDonorCount()
double
getLogP()
ParameterizedStringList
getLogPDetail()
double
getLogS()
ParameterizedStringList
getLogSDetail()
double
getPolarSurfaceArea()
ParameterizedStringList
getPolarSurfaceAreaDetail()
int
getRotatableBondCount()
int
getStereoCenterCount()
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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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