ambit2.descriptors.topological

Class CTIDescriptor

java.lang.Object

ambit2.descriptors.topological.CTIDescriptor

public class CTIDescriptor
extends Object

Charge-related Topological Index (CTI) TODO: reference

Constructor Summary

Constructors

Constructor and Description
CTIDescriptor()

Method Summary

Modifier and Type	Method and Description
org.openscience.cdk.qsar.DescriptorValue	calculate(org.openscience.cdk.interfaces.IAtomContainer container)
String[]	getDescriptorNames()
org.openscience.cdk.qsar.result.IDescriptorResult	getDescriptorResultType()
String[]	getParameterNames()
Object[]	getParameters()
Object	getParameterType(String name)
org.openscience.cdk.qsar.DescriptorSpecification	getSpecification()
void	setParameters(Object[] params)

Methods inherited from class java.lang.Object

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

Constructor Detail

CTIDescriptor

public CTIDescriptor()

Method Detail

getSpecification

public org.openscience.cdk.qsar.DescriptorSpecification getSpecification()

setParameters

public void setParameters(Object[] params)
                   throws org.openscience.cdk.exception.CDKException

Throws:

org.openscience.cdk.exception.CDKException

getParameters

public Object[] getParameters()

getDescriptorNames

public String[] getDescriptorNames()

calculate

public org.openscience.cdk.qsar.DescriptorValue calculate(org.openscience.cdk.interfaces.IAtomContainer container)
                                                   throws Exception

Throws:

Exception

getDescriptorResultType

public org.openscience.cdk.qsar.result.IDescriptorResult getDescriptorResultType()

getParameterNames

public String[] getParameterNames()

getParameterType

public Object getParameterType(String name)