@PublicAPI public class TPSA extends ScalarDescriptor
descrValue
params
Constructor and Description |
---|
TPSA()
Creates a new, empty logD descriptor.
|
TPSA(ScalarDescriptor sd)
Copy constructor.
|
TPSA(SDParameters params)
Creates a new instance according to the parameters given.
|
TPSA(java.lang.String params)
Creates a new instance according to the parameters given.
|
Modifier and Type | Method and Description |
---|---|
MolecularDescriptor |
clone()
Creates a new instance with identical internal state.
|
java.lang.String[] |
generate(Molecule m)
Creates the TPSA descriptor for the given Molecule.
|
java.lang.String |
getName()
Gets the name of the TPSA 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.
|
boolean |
needsConfig()
Indicates if class takes parameters from configuration file.
|
void |
setParameters(java.lang.String parameters)
Sets the parameters of an already created
TPSA 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, newInstance, newInstance, newInstanceFromXML, newInstanceSupplier, setScreeningConfiguration, toBinaryString
public TPSA()
public TPSA(SDParameters params)
params
- parameterspublic TPSA(java.lang.String params)
params
- parameter settingspublic TPSA(ScalarDescriptor sd)
ScalarDescriptor
passed is created. The old and the new instances share the same
TPSAParameters
object.sd
- a fingerprint 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
TPSA
object.setParameters
in class ScalarDescriptor
parameters
- parameter settings for the descriptorMDParametersException
- any XML errorpublic java.lang.String getParametersClassName()
getParametersClassName
in class ScalarDescriptor
public boolean needsConfig()
needsConfig
in class MolecularDescriptor
public java.lang.String[] generate(Molecule m) throws MDGeneratorException
TPSAParameters
class.generate
in class ScalarDescriptor
MDGeneratorException
- when failed to generate descriptor