Package chemaxon.descriptors.scalars

Class Mass

java.lang.Object

chemaxon.descriptors.MolecularDescriptor

chemaxon.descriptors.ScalarDescriptor

chemaxon.descriptors.scalars.Mass

All Implemented Interfaces:

Cloneable

@PublicAPI
public class Mass
extends ScalarDescriptor

Implements Mass (total mass of molecule) value as a scalar descriptor. Is like molecular weight but it is actually mass, so we should call it mass and not weight.

Since:

JChem 2.2

Field Summary

Fields inherited from class chemaxon.descriptors.ScalarDescriptor

descrValue

Fields inherited from class chemaxon.descriptors.MolecularDescriptor

params

Constructor Summary

Constructors

Constructor	Description
Mass()	Creates a new, empty logD descriptor.
Mass(ScalarDescriptor sd)	Copy constructor.
Mass(SDParameters params)	Creates a new instance according to the parameters given.
Mass(String params)	Creates a new instance according to the parameters given.

Method Summary

Modifier and Type	Method	Description
MolecularDescriptor	clone()	Creates a new instance with identical internal state.
String[]	generate(Molecule m)	Creates the Mass descriptor for the given Molecule.
String	getName()	Gets the name of the Mass descriptor object.
String	getParametersClassName()	Gets the name of the parameters class corresponding to the descriptor.
String	getShortName()	Gets the short name of the descriptor.
boolean	needsConfig()	Indicates if class takes parameters from configuration file.
void	setParameters(String parameters)	Sets the parameters of an already created Mass 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, newInstance, newInstance, newInstanceFromXML, newInstanceSupplier, setScreeningConfiguration, toBinaryString

Methods inherited from class java.lang.Object

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

Constructor Detail

Mass

public Mass()

Creates a new, empty logD descriptor.

Mass

public Mass(SDParameters params)

Creates a new instance according to the parameters given.

Parameters:

params - parameters

Mass

public Mass(String params)

Creates a new instance according to the parameters given.

Parameters:

params - parameter settings

Mass

public Mass(ScalarDescriptor sd)

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

Parameters:

sd - a fingerprint 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 String getName()

Gets the name of the Mass 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 Mass object.

Overrides:

setParameters in class ScalarDescriptor

Parameters:

parameters - parameter settings for the descriptor

Throws:

MDParametersException - any XML error

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 Mass descriptor for the given Molecule. Calls the generator created by the corresponding MassParameters class.

Overrides:

generate in class ScalarDescriptor

Returns:

property names set in the molecule passed during generation

Throws:

MDGeneratorException - when failed to generate descriptor