Class Heavy

  • All Implemented Interfaces:
    Cloneable

    @PublicAPI
    public class Heavy
    extends ScalarDescriptor
    Implements HeavyAtomCount (number of non-hydrogen atoms) as a scalar descriptor.
    Since:
    JChem 2.2
    • Constructor Detail

      • Heavy

        public Heavy()
        Creates a new, empty logD descriptor.
      • Heavy

        public Heavy​(SDParameters params)
        Creates a new instance according to the parameters given.
        Parameters:
        params - parameters
      • Heavy

        public Heavy​(String params)
        Creates a new instance according to the parameters given.
        Parameters:
        params - parameter settings
      • Heavy

        public Heavy​(ScalarDescriptor sd)
        Copy constructor. An identical copy of the ScalarDescriptor passed is created. The old and the new instances share the same HeavyAtomCountParameters object.
        Parameters:
        sd - a fingerprint to be copied
    • Method Detail

      • getName

        public String getName()
        Gets the name of the HeavyAtomCount descriptor object. The name is not the same as the class name, but nicer, and more meaningful for end-users too.
        Overrides:
        getName in class ScalarDescriptor
        Returns:
        the nice, external name for logD descriptor class objects
      • getShortName

        public String getShortName()
        Gets the short name of the descriptor.
        Overrides:
        getShortName in class ScalarDescriptor
        Returns:
        the short name used in text outputs (tables etc.)
      • getParametersClassName

        public String getParametersClassName()
        Gets the name of the parameters class corresponding to the descriptor.
        Overrides:
        getParametersClassName in class ScalarDescriptor
        Returns:
        the name of the parameters class
      • needsConfig

        public boolean needsConfig()
        Indicates if class takes parameters from configuration file.
        Overrides:
        needsConfig in class MolecularDescriptor
        Returns:
        false
      • generate

        public String[] generate​(Molecule m)
                          throws MDGeneratorException
        Creates the HeavyAtomCount descriptor for the given Molecule. Calls the generator created by the corresponding HeavyAtomCountParameters class.
        Overrides:
        generate in class ScalarDescriptor
        Returns:
        property names set in the molecule passed during generation
        Throws:
        MDGeneratorException - when failed to generate descriptor