@PublicAPI public class HDon extends ScalarDescriptor
descrValue
params
Constructor and Description |
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HDon()
Creates a new, empty HDon descriptor.
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HDon(HBParameters params)
Creates a new instance according to the parameters given.
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HDon(ScalarDescriptor sd)
Copy constructor.
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HDon(java.lang.String params)
Creates a new instance according to the parameters given.
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Modifier and Type | Method and Description |
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MolecularDescriptor |
clone()
Creates a new instance with identical internal state.
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java.lang.String[] |
generate(Molecule m)
Creates the HDon descriptor for the given Molecule.
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java.lang.String |
getName()
Gets the name of the HDon descriptor object.
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java.lang.String |
getParametersClassName()
Gets the name of the parameters class corresponding to the descriptor.
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java.lang.String |
getShortName()
Gets the short name of the descriptor.
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void |
setParameters(java.lang.String parameters)
Sets the parameters of an already created
HDon object. |
clear, fromData, fromFloatArray, fromString, getDefaultDissimilarityMetricThresholds, getDefaultThreshold, getDissimilarity, getDissimilarity, getDissimilarityMetrics, getLowerBound, set, setParameters, toData, toDecimalString, toFloatArray, toString
generate, getAtomSetColors, getAtomSetIndexes, getAtomSetNames, getDefaultMetricIndex, getDissimilarityMetricIndex, getMetricIndex, getMetricName, getMetricName, getNumberOfMetrics, getNumberOfWeights, getParameters, getThreshold, getThreshold, main, needsConfig, newInstance, newInstance, newInstanceFromXML, newInstanceSupplier, setScreeningConfiguration, toBinaryString
public HDon()
public HDon(HBParameters params)
params
- parameterspublic HDon(java.lang.String params)
params
- parameter settingspublic HDon(ScalarDescriptor sd)
ScalarDescriptor
passed is created. The old and the new instances share the same
HBParameters
object.sd
- a descriptor to be copiedpublic MolecularDescriptor clone()
clone
in class ScalarDescriptor
public java.lang.String getName()
getName
in class ScalarDescriptor
public java.lang.String getShortName()
getShortName
in class ScalarDescriptor
public void setParameters(java.lang.String parameters) throws MDParametersException
HDon
object.setParameters
in class ScalarDescriptor
parameters
- parameter settings for the descriptorMDParametersException
- any XML errorpublic java.lang.String getParametersClassName()
getParametersClassName
in class ScalarDescriptor
public java.lang.String[] generate(Molecule m) throws MDGeneratorException
HBParameters
class.generate
in class ScalarDescriptor
MDGeneratorException
- when failed to generate descriptor