ambit2.groupcontribution.descriptors

Class CDKDescriptorManager

java.lang.Object

ambit2.groupcontribution.descriptors.CDKDescriptorManager

public class CDKDescriptorManager
extends Object

Field Summary

Fields

Modifier and Type	Field and Description
List<org.openscience.cdk.qsar.IMolecularDescriptor>	descriptorInstances
List<CDKDescriptorInfo>	descriptors
List<String>	errors
TransformationUtils	transfUtils

Constructor Summary

Constructors

Constructor and Description
CDKDescriptorManager()

Method Summary

Modifier and Type	Method and Description
List<org.openscience.cdk.qsar.DescriptorValue>	calcDecriptorValuesForMolecule(org.openscience.cdk.interfaces.IAtomContainer mol, org.openscience.cdk.interfaces.IAtomContainer molH)
static double	calcDescritptor(org.openscience.cdk.interfaces.IAtomContainer mol, org.openscience.cdk.qsar.IMolecularDescriptor descr, int n)
double	getDecriptor(int descrIndex, List<org.openscience.cdk.qsar.DescriptorValue> dValues)
int	getDescrInstanceIndex(String className)
static double	getDescriptorFromDescrValue(org.openscience.cdk.qsar.DescriptorValue v, int resPos)
CDKDescriptorInfo	parseDecriptor(String descrString)
CDKDescriptorInfo	registerDecriptor(String fullString, String name, Class descrClass, int resPos, int hAtomsFlag, IValueTransformation valueTranform)

Methods inherited from class java.lang.Object

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

Field Detail

descriptorInstances

public List<org.openscience.cdk.qsar.IMolecularDescriptor> descriptorInstances

descriptors

public List<CDKDescriptorInfo> descriptors

errors

public List<String> errors

transfUtils

public TransformationUtils transfUtils

Constructor Detail

CDKDescriptorManager

public CDKDescriptorManager()

Method Detail

getDescrInstanceIndex

public int getDescrInstanceIndex(String className)

registerDecriptor

public CDKDescriptorInfo registerDecriptor(String fullString,
                                           String name,
                                           Class descrClass,
                                           int resPos,
                                           int hAtomsFlag,
                                           IValueTransformation valueTranform)

parseDecriptor

public CDKDescriptorInfo parseDecriptor(String descrString)

calcDecriptorValuesForMolecule

public List<org.openscience.cdk.qsar.DescriptorValue> calcDecriptorValuesForMolecule(org.openscience.cdk.interfaces.IAtomContainer mol,
                                                                                     org.openscience.cdk.interfaces.IAtomContainer molH)

getDecriptor

public double getDecriptor(int descrIndex,
                           List<org.openscience.cdk.qsar.DescriptorValue> dValues)

calcDescritptor

public static double calcDescritptor(org.openscience.cdk.interfaces.IAtomContainer mol,
                                     org.openscience.cdk.qsar.IMolecularDescriptor descr,
                                     int n)

getDescriptorFromDescrValue

public static double getDescriptorFromDescrValue(org.openscience.cdk.qsar.DescriptorValue v,
                                                 int resPos)