Class TPSA

  • All Implemented Interfaces:
    Cloneable

    @PublicAPI
    public class TPSA
    extends ScalarDescriptor
    Implements TPSA (Topological Polar Surface Area) value as a scalar descriptor.
    Since:
    JChem 2.2
    • Constructor Detail

      • TPSA

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

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

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

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

      • getName

        public String getName()
        Gets the name of the TPSA 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