Package chemaxon.descriptors.scalars

Class TPSA

java.lang.Object
chemaxon.descriptors.MolecularDescriptor
chemaxon.descriptors.ScalarDescriptor
chemaxon.descriptors.scalars.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 Details

    • 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 Details

    • clone

      public MolecularDescriptor clone()
      Creates a new instance with identical internal state.
      Overrides:
      clone in class ScalarDescriptor
      Returns:
      the newly copied object

    • 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.)

    • setParameters

      public void setParameters(String parameters) throws MDParametersException
      Sets the parameters of an already created TPSA object.
      Overrides:
      setParameters in class ScalarDescriptor
      Parameters:
      parameters - parameter settings for the descriptor
      Throws:
      MDParametersException - any XML error

    • 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 TPSA descriptor for the given Molecule. Calls the generator created by the corresponding TPSAParameters class.
      Overrides:
      generate in class ScalarDescriptor
      Returns:
      property names set in the molecule passed during generation
      Throws:
      MDGeneratorException - when failed to generate descriptor