Package com.actelion.research.chem.prediction

Class MolecularPropertyHelper

java.lang.Object

com.actelion.research.chem.prediction.MolecularPropertyHelper

public class MolecularPropertyHelper
extends java.lang.Object

Field Summary

Fields

Modifier and Type	Field	Description
static int	MOLECULAR_PROPERTY_ACIDIC_OXYGENS
static int	MOLECULAR_PROPERTY_AROMRINGCOUNT
static int	MOLECULAR_PROPERTY_BASIC_NITROGENS
static int	MOLECULAR_PROPERTY_CLOGP
static int	MOLECULAR_PROPERTY_CLOGS
static int	MOLECULAR_PROPERTY_COMPLEXITY
static int	MOLECULAR_PROPERTY_FLEXIBILITY
static int	MOLECULAR_PROPERTY_HACCEPTORS
static int	MOLECULAR_PROPERTY_HDONORS
static int	MOLECULAR_PROPERTY_MOLWEIGHT
static int	MOLECULAR_PROPERTY_ROTATABLEBONDS
static int	MOLECULAR_PROPERTY_SHAPE
static int	MOLECULAR_PROPERTY_SMALLRINGCOUNT
static int	MOLECULAR_PROPERTY_STEREOCENTERS
static int	MOLECULAR_PROPERTY_TPSA
static com.actelion.research.chem.prediction.PropertySpecification[]	SPEC

Constructor Summary

Constructors

Constructor	Description
MolecularPropertyHelper()

Method Summary

Modifier and Type	Method	Description
static float	calculateProperty(StereoMolecule mol, int type)
static float	getHalfFitnessWidth(int type)
static java.lang.String	getMaxText(int type)
static java.lang.String	getMinText(int type)
static java.lang.String	getPreferredMax(int type)
static java.lang.String	getPreferredMin(int type)
static java.lang.String	getPropertyCode(int type)
static int	getPropertyCount()
static java.lang.String	getPropertyName(int type)
static float	getRangeMax(int type)
static float	getRangeMin(int type)
static int	getTypeFromCode(java.lang.String code)
static int	getTypeFromName(java.lang.String name)
static double	getValuation(double value, double min, double max, double halfWidth)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

MOLECULAR_PROPERTY_MOLWEIGHT

public static final int MOLECULAR_PROPERTY_MOLWEIGHT

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Constant Field Values

MOLECULAR_PROPERTY_CLOGP

public static final int MOLECULAR_PROPERTY_CLOGP

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Constant Field Values

MOLECULAR_PROPERTY_CLOGS

public static final int MOLECULAR_PROPERTY_CLOGS

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Constant Field Values

MOLECULAR_PROPERTY_TPSA

public static final int MOLECULAR_PROPERTY_TPSA

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Constant Field Values

MOLECULAR_PROPERTY_HDONORS

public static final int MOLECULAR_PROPERTY_HDONORS

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Constant Field Values

MOLECULAR_PROPERTY_HACCEPTORS

public static final int MOLECULAR_PROPERTY_HACCEPTORS

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Constant Field Values

MOLECULAR_PROPERTY_FLEXIBILITY

public static final int MOLECULAR_PROPERTY_FLEXIBILITY

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Constant Field Values

MOLECULAR_PROPERTY_COMPLEXITY

public static final int MOLECULAR_PROPERTY_COMPLEXITY

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Constant Field Values

MOLECULAR_PROPERTY_SHAPE

public static final int MOLECULAR_PROPERTY_SHAPE

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Constant Field Values

MOLECULAR_PROPERTY_ROTATABLEBONDS

public static final int MOLECULAR_PROPERTY_ROTATABLEBONDS

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Constant Field Values

MOLECULAR_PROPERTY_STEREOCENTERS

public static final int MOLECULAR_PROPERTY_STEREOCENTERS

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Constant Field Values

MOLECULAR_PROPERTY_SMALLRINGCOUNT

public static final int MOLECULAR_PROPERTY_SMALLRINGCOUNT

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Constant Field Values

MOLECULAR_PROPERTY_AROMRINGCOUNT

public static final int MOLECULAR_PROPERTY_AROMRINGCOUNT

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Constant Field Values

MOLECULAR_PROPERTY_BASIC_NITROGENS

public static final int MOLECULAR_PROPERTY_BASIC_NITROGENS

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Constant Field Values

MOLECULAR_PROPERTY_ACIDIC_OXYGENS

public static final int MOLECULAR_PROPERTY_ACIDIC_OXYGENS

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Constant Field Values

SPEC

public static final com.actelion.research.chem.prediction.PropertySpecification[] SPEC

Constructor Detail

MolecularPropertyHelper

public MolecularPropertyHelper()

Method Detail

calculateProperty

public static float calculateProperty(StereoMolecule mol,
                                      int type)

getPropertyCount

public static int getPropertyCount()

getPropertyName

public static java.lang.String getPropertyName(int type)

getPropertyCode

public static java.lang.String getPropertyCode(int type)

getPreferredMin

public static java.lang.String getPreferredMin(int type)

getPreferredMax

public static java.lang.String getPreferredMax(int type)

getRangeMin

public static float getRangeMin(int type)

getRangeMax

public static float getRangeMax(int type)

getValuation

public static double getValuation(double value,
                                  double min,
                                  double max,
                                  double halfWidth)

getTypeFromCode

public static int getTypeFromCode(java.lang.String code)

getTypeFromName

public static int getTypeFromName(java.lang.String name)

getMinText

public static java.lang.String getMinText(int type)

getMaxText

public static java.lang.String getMaxText(int type)

getHalfFitnessWidth

public static float getHalfFitnessWidth(int type)