Class MolecularPropertyHelper


  • public class MolecularPropertyHelper
    extends java.lang.Object
    • Field Detail

      • MOLECULAR_PROPERTY_MOLWEIGHT

        public static final int MOLECULAR_PROPERTY_MOLWEIGHT
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      • MOLECULAR_PROPERTY_CLOGP

        public static final int MOLECULAR_PROPERTY_CLOGP
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      • MOLECULAR_PROPERTY_CLOGS

        public static final int MOLECULAR_PROPERTY_CLOGS
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      • MOLECULAR_PROPERTY_TPSA

        public static final int MOLECULAR_PROPERTY_TPSA
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      • MOLECULAR_PROPERTY_HDONORS

        public static final int MOLECULAR_PROPERTY_HDONORS
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      • MOLECULAR_PROPERTY_HACCEPTORS

        public static final int MOLECULAR_PROPERTY_HACCEPTORS
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      • MOLECULAR_PROPERTY_FLEXIBILITY

        public static final int MOLECULAR_PROPERTY_FLEXIBILITY
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      • MOLECULAR_PROPERTY_COMPLEXITY

        public static final int MOLECULAR_PROPERTY_COMPLEXITY
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      • MOLECULAR_PROPERTY_SHAPE

        public static final int MOLECULAR_PROPERTY_SHAPE
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      • MOLECULAR_PROPERTY_ROTATABLEBONDS

        public static final int MOLECULAR_PROPERTY_ROTATABLEBONDS
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      • MOLECULAR_PROPERTY_STEREOCENTERS

        public static final int MOLECULAR_PROPERTY_STEREOCENTERS
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      • MOLECULAR_PROPERTY_SMALLRINGCOUNT

        public static final int MOLECULAR_PROPERTY_SMALLRINGCOUNT
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      • MOLECULAR_PROPERTY_AROMRINGCOUNT

        public static final int MOLECULAR_PROPERTY_AROMRINGCOUNT
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      • MOLECULAR_PROPERTY_BASIC_NITROGENS

        public static final int MOLECULAR_PROPERTY_BASIC_NITROGENS
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      • MOLECULAR_PROPERTY_ACIDIC_OXYGENS

        public static final int MOLECULAR_PROPERTY_ACIDIC_OXYGENS
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      • 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)