chemaxon.descriptors.scalars

Class HDon

java.lang.Object

chemaxon.descriptors.MolecularDescriptor

chemaxon.descriptors.ScalarDescriptor

chemaxon.descriptors.scalars.HDon

All Implemented Interfaces:

java.lang.Cloneable

@PublicAPI
public class HDon
extends ScalarDescriptor

Implements hidrogen bond donor atom count as a scalar descriptor.

Since:

JChem 2.2

Author:

Miklos Vargyas

Field Summary

Fields inherited from class chemaxon.descriptors.ScalarDescriptor

descrValue

Fields inherited from class chemaxon.descriptors.MolecularDescriptor

params

Constructor Summary

Constructors

Constructor and Description
HDon() Creates a new, empty HDon descriptor.
HDon(HBParameters params) Creates a new instance according to the parameters given.
HDon(ScalarDescriptor sd) Copy constructor.
HDon(java.lang.String params) Creates a new instance according to the parameters given.

Method Summary

Modifier and Type	Method and Description
MolecularDescriptor	clone() Creates a new instance with identical internal state.
java.lang.String[]	generate(Molecule m) Creates the HDon descriptor for the given Molecule.
java.lang.String	getName() Gets the name of the HDon descriptor object.
java.lang.String	getParametersClassName() Gets the name of the parameters class corresponding to the descriptor.
java.lang.String	getShortName() Gets the short name of the descriptor.
void	setParameters(java.lang.String parameters) Sets the parameters of an already created HDon object.

Methods inherited from class chemaxon.descriptors.ScalarDescriptor

clear, fromData, fromFloatArray, fromString, getDefaultDissimilarityMetricThresholds, getDefaultThreshold, getDissimilarity, getDissimilarity, getDissimilarityMetrics, getLowerBound, set, setParameters, toData, toDecimalString, toFloatArray, toString

Methods inherited from class chemaxon.descriptors.MolecularDescriptor

generate, getAtomSetColors, getAtomSetIndexes, getAtomSetNames, getDefaultMetricIndex, getDissimilarityMetricIndex, getMetricIndex, getMetricName, getMetricName, getNumberOfMetrics, getNumberOfWeights, getParameters, getThreshold, getThreshold, main, needsConfig, newInstance, newInstance, newInstanceFromXML, newInstanceSupplier, setScreeningConfiguration, toBinaryString

Methods inherited from class java.lang.Object

equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait

Constructor Detail

HDon

public HDon()

Creates a new, empty HDon descriptor.

HDon

public HDon(HBParameters params)

Creates a new instance according to the parameters given.

Parameters:

params - parameters

HDon

public HDon(java.lang.String params)

Creates a new instance according to the parameters given.

Parameters:

params - parameter settings

HDon

public HDon(ScalarDescriptor sd)

Copy constructor. An identical copy of the ScalarDescriptor passed is created. The old and the new instances share the same HBParameters object.

Parameters:

sd - a descriptor to be copied

Method Detail

clone

public MolecularDescriptor clone()

Creates a new instance with identical internal state.

Overrides:

clone in class ScalarDescriptor

Returns:

the newly copied object

getName

public java.lang.String getName()

Gets the name of the HDon 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 HDon descriptor class objects

getShortName

public java.lang.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(java.lang.String parameters)
                   throws MDParametersException

Sets the parameters of an already created HDon object.

Overrides:

setParameters in class ScalarDescriptor

Parameters:

parameters - parameter settings for the descriptor

Throws:

MDParametersException - any XML error

getParametersClassName

public java.lang.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

generate

public java.lang.String[] generate(Molecule m)
                            throws MDGeneratorException

Creates the HDon descriptor for the given Molecule. Calls the generator created by the corresponding HBParameters class.

Overrides:

generate in class ScalarDescriptor

Returns:

property names set in the molecule passed during generation

Throws:

MDGeneratorException - when failed to generate descriptor