Package chemaxon.calculations

Class PkaTrainingResult

java.lang.Object

chemaxon.calculations.PkaTrainingResult

@PublicApi
public class PkaTrainingResult
extends Object

Represents pKa training result.

See Also:

• PkaPlugin.setCorrectionData(PkaTrainingResult)
• PkaTraining
• PkaTrainingUtil

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static enum	PkaTrainingResult.PkaType	Enumeration of pKa group types representing different acidic and basic functional groups in molecules.

Constructor Summary

Constructors

Constructor	Description
PkaTrainingResult(String name)	Generates an empty training result object

Method Summary

Modifier and Type	Method	Description
void	addParameter(PkaTrainingResult.PkaType type, int subtype, String key, double value)	Add parameter to the result
boolean	equals(Object obj)
double	getCorrectionFactor(String[] molCenterParams, int dirIndex, int cIndx)
String	getName()
Map<Integer,Map<String,Double>>	getParametersOf(PkaTrainingResult.PkaType type)
int	hashCode()
void	setName(String name)	Sets the name

Methods inherited from class java.lang.Object

clone, finalize, getClass, notify, notifyAll, toString, wait, wait, wait

Constructor Details

PkaTrainingResult

public PkaTrainingResult(String name)

Generates an empty training result object

Parameters:

name - the name of the training result

Method Details

getName

public String getName()

Returns:

the training result name

setName

public void setName(String name)

Sets the name

addParameter

public void addParameter(PkaTrainingResult.PkaType type,
 int subtype,
 String key,
 double value)

Add parameter to the result

Parameters:

type - the pKa group type

getParametersOf

public Map<Integer,Map<String,Double>> getParametersOf(PkaTrainingResult.PkaType type)

getCorrectionFactor

public double getCorrectionFactor(String[] molCenterParams,
 int dirIndex,
 int cIndx)

equals

public boolean equals(Object obj)

Overrides:

equals in class Object

hashCode

public int hashCode()

Overrides:

hashCode in class Object