Package chemaxon.descriptors.scalars
Class Mass
- java.lang.Object
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- chemaxon.descriptors.MolecularDescriptor
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- chemaxon.descriptors.ScalarDescriptor
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- chemaxon.descriptors.scalars.Mass
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- 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
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Field Summary
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Fields inherited from class chemaxon.descriptors.ScalarDescriptor
descrValue
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Fields inherited from class chemaxon.descriptors.MolecularDescriptor
params
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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.
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Method Summary
All Methods Instance Methods Concrete Methods 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 createdMass
object.-
Methods inherited from class chemaxon.descriptors.ScalarDescriptor
clear, fromData, fromFloatArray, fromString, getDefaultDissimilarityMetricThresholds, getDefaultThreshold, getDissimilarity, getDissimilarity, getDissimilarityMetrics, getLowerBound, set, setParameters, toData, toDecimalString, toFloatArray, toString
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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
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Constructor Detail
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Mass
public Mass()
Creates a new, empty logD descriptor.
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Mass
public Mass(SDParameters params)
Creates a new instance according to the parameters given.- Parameters:
params
- parameters
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Mass
public Mass(String params)
Creates a new instance according to the parameters given.- Parameters:
params
- parameter settings
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Mass
public Mass(ScalarDescriptor sd)
Copy constructor. An identical copy of theScalarDescriptor
passed is created. The old and the new instances share the sameMassParameters
object.- Parameters:
sd
- a fingerprint to be copied
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Method Detail
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clone
public MolecularDescriptor clone()
Creates a new instance with identical internal state.- Overrides:
clone
in classScalarDescriptor
- Returns:
- the newly copied object
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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 classScalarDescriptor
- Returns:
- the nice, external name for logD descriptor class objects
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getShortName
public String getShortName()
Gets the short name of the descriptor.- Overrides:
getShortName
in classScalarDescriptor
- Returns:
- the short name used in text outputs (tables etc.)
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setParameters
public void setParameters(String parameters) throws MDParametersException
Sets the parameters of an already createdMass
object.- Overrides:
setParameters
in classScalarDescriptor
- Parameters:
parameters
- parameter settings for the descriptor- Throws:
MDParametersException
- any XML error
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getParametersClassName
public String getParametersClassName()
Gets the name of the parameters class corresponding to the descriptor.- Overrides:
getParametersClassName
in classScalarDescriptor
- Returns:
- the name of the parameters class
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needsConfig
public boolean needsConfig()
Indicates if class takes parameters from configuration file.- Overrides:
needsConfig
in classMolecularDescriptor
- Returns:
- false
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generate
public String[] generate(Molecule m) throws MDGeneratorException
Creates the Mass descriptor for the given Molecule. Calls the generator created by the correspondingMassParameters
class.- Overrides:
generate
in classScalarDescriptor
- Returns:
- property names set in the molecule passed during generation
- Throws:
MDGeneratorException
- when failed to generate descriptor
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