ambit2.descriptors

Class CrossSectionalDiameterDescriptor

java.lang.Object

ambit2.descriptors.SpherosityDescriptor

ambit2.descriptors.CrossSectionalDiameterDescriptor

All Implemented Interfaces:

org.openscience.cdk.qsar.IDescriptor, org.openscience.cdk.qsar.IMolecularDescriptor

public class CrossSectionalDiameterDescriptor
extends SpherosityDescriptor

Cross sectional diameter. Returns DoubleResult[3], where
[0] is max length, [1] is max diameter [2] is min diameter - =0 if planar

Author:

Nina Jeliazkova nina@acad.bg Modified Aug 31, 2006

Field Summary

Fields

Modifier and Type	Field and Description
static String	MAX_DIAMETER Cross sectional diameter
static String	MAX_LENGTH Maximum length of the molecule
static String	MIN_DIAMETER minimum diameter

Fields inherited from class ambit2.descriptors.SpherosityDescriptor

sizeDescriptor

Constructor Summary

Constructors

Constructor and Description
CrossSectionalDiameterDescriptor()

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.DescriptorSpecification	getSpecification()
String	toString()

Methods inherited from class ambit2.descriptors.SpherosityDescriptor

getDescriptorResultType, getParameterNames, getParameters, getParameterType, getSizeDescriptorResult, initialise, setParameters

Methods inherited from class java.lang.Object

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

Field Detail

MAX_LENGTH

public static final String MAX_LENGTH

Maximum length of the molecule

See Also:

Constant Field Values

MAX_DIAMETER

public static final String MAX_DIAMETER

Cross sectional diameter

See Also:

Constant Field Values

MIN_DIAMETER

public static final String MIN_DIAMETER

minimum diameter

See Also:

Constant Field Values

Constructor Detail

CrossSectionalDiameterDescriptor

public CrossSectionalDiameterDescriptor()

Method Detail

getSpecification

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

Specified by:

getSpecification in interface org.openscience.cdk.qsar.IDescriptor

Overrides:

getSpecification in class SpherosityDescriptor

calculate

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

Specified by:

calculate in interface org.openscience.cdk.qsar.IMolecularDescriptor

Overrides:

calculate in class SpherosityDescriptor

Returns:

DescriptorValue with value of type DoubleResult.

Throws:

org.openscience.cdk.exception.CDKException - [0] is max length, [1] is max diameter [2] is min diameter - =0 if planar

getDescriptorNames

public String[] getDescriptorNames()

Specified by:

getDescriptorNames in interface org.openscience.cdk.qsar.IDescriptor

Overrides:

getDescriptorNames in class SpherosityDescriptor

toString

public String toString()

Overrides:

toString in class SpherosityDescriptor