Class MolecularPropertyHelper
- java.lang.Object
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- com.actelion.research.chem.prediction.MolecularPropertyHelper
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public class MolecularPropertyHelper extends java.lang.Object
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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
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Constructor Summary
Constructors Constructor Description MolecularPropertyHelper()
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Method Summary
All Methods Static Methods Concrete Methods 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)
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Field Detail
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MOLECULAR_PROPERTY_MOLWEIGHT
public static final int MOLECULAR_PROPERTY_MOLWEIGHT
- See Also:
- Constant Field Values
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MOLECULAR_PROPERTY_CLOGP
public static final int MOLECULAR_PROPERTY_CLOGP
- See Also:
- Constant Field Values
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MOLECULAR_PROPERTY_CLOGS
public static final int MOLECULAR_PROPERTY_CLOGS
- See Also:
- Constant Field Values
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MOLECULAR_PROPERTY_TPSA
public static final int MOLECULAR_PROPERTY_TPSA
- See Also:
- Constant Field Values
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MOLECULAR_PROPERTY_HDONORS
public static final int MOLECULAR_PROPERTY_HDONORS
- See Also:
- Constant Field Values
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MOLECULAR_PROPERTY_HACCEPTORS
public static final int MOLECULAR_PROPERTY_HACCEPTORS
- See Also:
- Constant Field Values
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MOLECULAR_PROPERTY_FLEXIBILITY
public static final int MOLECULAR_PROPERTY_FLEXIBILITY
- See Also:
- Constant Field Values
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MOLECULAR_PROPERTY_COMPLEXITY
public static final int MOLECULAR_PROPERTY_COMPLEXITY
- See Also:
- Constant Field Values
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MOLECULAR_PROPERTY_SHAPE
public static final int MOLECULAR_PROPERTY_SHAPE
- See Also:
- Constant Field Values
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MOLECULAR_PROPERTY_ROTATABLEBONDS
public static final int MOLECULAR_PROPERTY_ROTATABLEBONDS
- See Also:
- Constant Field Values
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MOLECULAR_PROPERTY_STEREOCENTERS
public static final int MOLECULAR_PROPERTY_STEREOCENTERS
- See Also:
- Constant Field Values
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MOLECULAR_PROPERTY_SMALLRINGCOUNT
public static final int MOLECULAR_PROPERTY_SMALLRINGCOUNT
- See Also:
- Constant Field Values
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MOLECULAR_PROPERTY_AROMRINGCOUNT
public static final int MOLECULAR_PROPERTY_AROMRINGCOUNT
- See Also:
- Constant Field Values
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MOLECULAR_PROPERTY_BASIC_NITROGENS
public static final int MOLECULAR_PROPERTY_BASIC_NITROGENS
- See Also:
- Constant Field Values
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MOLECULAR_PROPERTY_ACIDIC_OXYGENS
public static final int MOLECULAR_PROPERTY_ACIDIC_OXYGENS
- See Also:
- Constant Field Values
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SPEC
public static final com.actelion.research.chem.prediction.PropertySpecification[] SPEC
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Method Detail
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calculateProperty
public static float calculateProperty(StereoMolecule mol, int type)
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getPropertyCount
public static int getPropertyCount()
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getPropertyName
public static java.lang.String getPropertyName(int type)
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getPropertyCode
public static java.lang.String getPropertyCode(int type)
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getPreferredMin
public static java.lang.String getPreferredMin(int type)
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getPreferredMax
public static java.lang.String getPreferredMax(int type)
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getRangeMin
public static float getRangeMin(int type)
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getRangeMax
public static float getRangeMax(int type)
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getValuation
public static double getValuation(double value, double min, double max, double halfWidth)
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getTypeFromCode
public static int getTypeFromCode(java.lang.String code)
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getTypeFromName
public static int getTypeFromName(java.lang.String name)
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getMinText
public static java.lang.String getMinText(int type)
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getMaxText
public static java.lang.String getMaxText(int type)
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getHalfFitnessWidth
public static float getHalfFitnessWidth(int type)
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