Class PeriodicTablePositionDescriptor
java.lang.Object
org.openscience.cdk.qsar.AbstractAtomicDescriptor
org.openscience.cdk.qsar.descriptors.atomic.PeriodicTablePositionDescriptor
- All Implemented Interfaces:
IAtomicDescriptor
,IDescriptor
public class PeriodicTablePositionDescriptor
extends AbstractAtomicDescriptor
implements IAtomicDescriptor
This class returns the period in the periodic table of an atom belonging to an atom container
Name | Default | Description |
no parameters |
- Author:
- mfe4
- Dictionary pointer(s):
- period in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:period]
- Source code:
- main
- Belongs to CDK module:
- qsaratomic
- Created on:
- 2004-11-13
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Field Summary
Fields -
Constructor Summary
ConstructorsConstructorDescriptionConstructor for the PeriodicTablePositionDescriptor object -
Method Summary
Modifier and TypeMethodDescriptioncalculate
(IAtom atom, IAtomContainer container) This method calculates the period of an atom.String[]
Returns an array of names for each descriptor value calculated.String[]
Gets the parameterNames attribute of the PeriodicTablePositionDescriptor objectObject[]
Gets the parameters attribute of the PeriodicTablePositionDescriptor objectgetParameterType
(String name) Gets the parameterType attribute of the PeriodicTablePositionDescriptor objectGets the specification attribute of the PeriodicTablePositionDescriptor objectvoid
initialise
(IChemObjectBuilder builder) Default implementation of initialise allows optional override.void
setParameters
(Object[] params) This descriptor does not have any parameter to be set.Methods inherited from class org.openscience.cdk.qsar.AbstractAtomicDescriptor
cacheDescriptorValue, getCachedDescriptorValue, isCachedAtomContainer
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
Methods inherited from interface org.openscience.cdk.qsar.IDescriptor
initialise
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Field Details
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periodicTable
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Constructor Details
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PeriodicTablePositionDescriptor
public PeriodicTablePositionDescriptor()Constructor for the PeriodicTablePositionDescriptor object
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Method Details
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getSpecification
Gets the specification attribute of the PeriodicTablePositionDescriptor object- Specified by:
getSpecification
in interfaceIDescriptor
- Returns:
- The specification value
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setParameters
This descriptor does not have any parameter to be set.- 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:
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getParameters
Gets the parameters attribute of the PeriodicTablePositionDescriptor object- Specified by:
getParameters
in interfaceIDescriptor
- Returns:
- The parameters value
- See Also:
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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
This method calculates the period of an atom.- Specified by:
calculate
in interfaceIAtomicDescriptor
- Parameters:
atom
- The IAtom for which the DescriptorValue is requestedcontainer
- Parameter is the atom container.- Returns:
- The period
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getParameterNames
Gets the parameterNames attribute of the PeriodicTablePositionDescriptor object- Specified by:
getParameterNames
in interfaceIDescriptor
- Returns:
- The parameterNames value
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getParameterType
Gets the parameterType attribute of the PeriodicTablePositionDescriptor object- Specified by:
getParameterType
in interfaceIDescriptor
- Parameters:
name
- Description of the Parameter- Returns:
- The parameterType value
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initialise
Default implementation of initialise allows optional override.- Specified by:
initialise
in interfaceIDescriptor
- Parameters:
builder
- chem object build
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