Class AtomicNumberDifferenceDescriptor
- java.lang.Object
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- org.openscience.cdk.qsar.AbstractBondDescriptor
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- org.openscience.cdk.qsar.descriptors.bond.AtomicNumberDifferenceDescriptor
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- All Implemented Interfaces:
IBondDescriptor
,IDescriptor
public class AtomicNumberDifferenceDescriptor extends AbstractBondDescriptor implements IBondDescriptor
Describes the imbalance in atomic number of the IBond.- Author:
- Egon Willighagen
- Dictionary pointer(s):
- bondAtomicNumberImbalance in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:bondAtomicNumberImbalance]
- Source code:
- main
- Belongs to CDK module:
- qsarbond
- Created on:
- 2007-12-29
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Constructor Summary
Constructors Constructor Description AtomicNumberDifferenceDescriptor()
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description DescriptorValue
calculate(IBond bond, IAtomContainer ac)
Calculates the descriptor value for the given IBond.String[]
getDescriptorNames()
Returns an array of names for each descriptor value calculated.String[]
getParameterNames()
Returns the names of the parameters for this descriptor.Object[]
getParameters()
Returns the current parameter values.Object
getParameterType(String name)
Returns a class matching that of the parameter with the given name.DescriptorSpecification
getSpecification()
Returns aIImplementationSpecification
which specifies which descriptor is implemented by this class.void
initialise(IChemObjectBuilder builder)
Default implementation of initialise allows optional override.void
setParameters(Object[] params)
Sets the parameters for this descriptor.-
Methods inherited from class org.openscience.cdk.qsar.AbstractBondDescriptor
cacheDescriptorValue, getCachedDescriptorValue, isCachedAtomContainer
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Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
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Methods inherited from interface org.openscience.cdk.qsar.IDescriptor
initialise
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Method Detail
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getSpecification
public DescriptorSpecification getSpecification()
Description copied from interface:IDescriptor
Returns aIImplementationSpecification
which specifies which descriptor is implemented by this class. These fields are used in the map:- Specification-Reference: refers to an entry in a unique dictionary
- Implementation-Title: anything
- Implementation-Identifier: a unique identifier for this version of this class
- Implementation-Vendor: CDK, JOELib, or anything else
- Specified by:
getSpecification
in interfaceIDescriptor
- Returns:
- An object containing the descriptor specification
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setParameters
public void setParameters(Object[] params) throws CDKException
Description copied from interface:IDescriptor
Sets the parameters for this descriptor. Must be done before calling calculate as the parameters influence the calculation outcome.- Specified by:
setParameters
in interfaceIDescriptor
- Parameters:
params
- An array of Object containing the parameters for this descriptor- Throws:
CDKException
- if invalid number of type of parameters are passed to it- See Also:
IDescriptor.getParameters()
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getParameters
public Object[] getParameters()
Description copied from interface:IDescriptor
Returns the current parameter values. If not parameters have been set, it must return the default parameters. The method returns null or a zero-length Object[] array if the descriptor does not have any parameters.- Specified by:
getParameters
in interfaceIDescriptor
- Returns:
- An array of Object containing the parameter default values
- See Also:
IDescriptor.setParameters(java.lang.Object[])
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getDescriptorNames
public String[] getDescriptorNames()
Description copied from interface:IDescriptor
Returns an array of names for each descriptor value calculated. Many descriptors return multiple values. In general it is useful for the descriptor to indicate the names for each value. In many cases, these names can be as simple as X1, X2, ..., XN where X is a prefix and 1, 2, ..., N are the indices. On the other hand it is also possible to return other arbitrary names, which should be documented in the Javadocs for the descriptor (e.g., the CPSA descriptor). Note that by default if a descriptor returns a single value (such asALOGPDescriptor
the return array will have a single element- Specified by:
getDescriptorNames
in interfaceIDescriptor
- Returns:
- An array of descriptor names, equal in length to the number of descriptor calculated..
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calculate
public DescriptorValue calculate(IBond bond, IAtomContainer ac)
Description copied from interface:IBondDescriptor
Calculates the descriptor value for the given IBond.- Specified by:
calculate
in interfaceIBondDescriptor
- Parameters:
bond
- AIBond
for which this descriptor should be calculatedac
- The molecule containing the bond- Returns:
- An object of
DescriptorValue
that contain the calculated value as well as specification details
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getParameterNames
public String[] getParameterNames()
Description copied from interface:IDescriptor
Returns the names of the parameters for this descriptor. The method returns null or a zero-length Object[] array if the descriptor does not have any parameters.- Specified by:
getParameterNames
in interfaceIDescriptor
- Returns:
- An array of String containing the names of the parameters that this descriptor can accept.
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getParameterType
public Object getParameterType(String name)
Description copied from interface:IDescriptor
Returns a class matching that of the parameter with the given name. May only return null for when 'name' does not match any parameters returned by the getParameters() method.- Specified by:
getParameterType
in interfaceIDescriptor
- Parameters:
name
- The name of the parameter whose type is requested- Returns:
- An Object of the class corresponding to the parameter with the supplied name
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initialise
public void initialise(IChemObjectBuilder builder)
Default implementation of initialise allows optional override.- Specified by:
initialise
in interfaceIDescriptor
- Parameters:
builder
- chem object build
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