Class PiElectronegativityDescriptor
java.lang.Object
org.openscience.cdk.qsar.AbstractAtomicDescriptor
org.openscience.cdk.qsar.descriptors.atomic.PiElectronegativityDescriptor
- All Implemented Interfaces:
IAtomicDescriptor
,IDescriptor
public class PiElectronegativityDescriptor
extends AbstractAtomicDescriptor
implements IAtomicDescriptor
Pi electronegativity is given by X = a + bq + c(q*q)
Name | Default | Description |
maxIterations | 0 | Number of maximum iterations |
- Author:
- Miguel Rojas
- See Also:
- Dictionary pointer(s):
- piElectronegativity in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:piElectronegativity]
- Source code:
- main
- Belongs to CDK module:
- qsaratomic
- Created on:
- 2006-05-17
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Constructor Summary
ConstructorsConstructorDescriptionConstructor for the PiElectronegativityDescriptor object -
Method Summary
Modifier and TypeMethodDescriptioncalculate
(IAtom atom, IAtomContainer atomContainer) The method calculates the pi electronegativity of a given atom It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.String[]
Returns an array of names for each descriptor value calculated.String[]
Gets the parameterNames attribute of the SigmaElectronegativityDescriptor objectObject[]
Gets the parameters attribute of the PiElectronegativityDescriptor objectgetParameterType
(String name) Gets the parameterType attribute of the SigmaElectronegativityDescriptor objectGets the specification attribute of the PiElectronegativityDescriptor objectvoid
initialise
(IChemObjectBuilder builder) Default implementation of initialise allows optional override.void
setParameters
(Object[] params) Sets the parameters attribute of the PiElectronegativityDescriptor objectMethods 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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Constructor Details
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PiElectronegativityDescriptor
public PiElectronegativityDescriptor()Constructor for the PiElectronegativityDescriptor object
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Method Details
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getSpecification
Gets the specification attribute of the PiElectronegativityDescriptor object- Specified by:
getSpecification
in interfaceIDescriptor
- Returns:
- The specification value
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setParameters
Sets the parameters attribute of the PiElectronegativityDescriptor object- Specified by:
setParameters
in interfaceIDescriptor
- Parameters:
params
- The number of maximum iterations. 1= maxIterations. 2= maxResonStruc.- Throws:
CDKException
- Description of the Exception- See Also:
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getParameters
Gets the parameters attribute of the PiElectronegativityDescriptor 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
The method calculates the pi electronegativity of a given atom It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.- Specified by:
calculate
in interfaceIAtomicDescriptor
- Parameters:
atom
- The IAtom for which the DescriptorValue is requestedatomContainer
- AtomContainer- Returns:
- return the pi electronegativity
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getParameterNames
Gets the parameterNames attribute of the SigmaElectronegativityDescriptor object- Specified by:
getParameterNames
in interfaceIDescriptor
- Returns:
- The parameterNames value
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getParameterType
Gets the parameterType attribute of the SigmaElectronegativityDescriptor 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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