Class SigmaElectronegativityDescriptor
java.lang.Object
org.openscience.cdk.qsar.AbstractAtomicDescriptor
org.openscience.cdk.qsar.descriptors.atomic.SigmaElectronegativityDescriptor
- All Implemented Interfaces:
IAtomicDescriptor
,IDescriptor
public class SigmaElectronegativityDescriptor
extends AbstractAtomicDescriptor
implements IAtomicDescriptor
Atomic descriptor that reflects that Gasteiger-Marsili sigma electronegativity.
The used approach is given by
X = a + bq + c(q*q)where a, b, and c are the Gasteiger-Marsili parameters and q is the sigma charge. For the actual calculation it uses the
Electronegativity
class.
Name | Default | Description |
maxIterations | 0 | Number of maximum iterations |
- Author:
- mfe4
- See Also:
- Dictionary pointer(s):
- sigmaElectronegativity in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:sigmaElectronegativity]
- Source code:
- main
- Belongs to CDK module:
- qsaratomic
- Created on:
- 2004-11-03
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Constructor Summary
ConstructorsConstructorDescriptionConstructor for the SigmaElectronegativityDescriptor object -
Method Summary
Modifier and TypeMethodDescriptioncalculate
(IAtom atom, IAtomContainer ac) The method calculates the sigma 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 SigmaElectronegativityDescriptor objectgetParameterType
(String name) Gets the parameterType attribute of the SigmaElectronegativityDescriptor objectGets the specification attribute of the SigmaElectronegativityDescriptor objectvoid
initialise
(IChemObjectBuilder builder) Default implementation of initialise allows optional override.void
setParameters
(Object[] params) Sets the parameters attribute of the SigmaElectronegativityDescriptor 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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SigmaElectronegativityDescriptor
public SigmaElectronegativityDescriptor()Constructor for the SigmaElectronegativityDescriptor object
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Method Details
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getSpecification
Gets the specification attribute of the SigmaElectronegativityDescriptor object- Specified by:
getSpecification
in interfaceIDescriptor
- Returns:
- The specification value
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setParameters
Sets the parameters attribute of the SigmaElectronegativityDescriptor object- Specified by:
setParameters
in interfaceIDescriptor
- Parameters:
params
- 1: max iterations (optional, defaults to 20)- Throws:
CDKException
- Description of the Exception- See Also:
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getParameters
Gets the parameters attribute of the SigmaElectronegativityDescriptor 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 sigma 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 requestedac
- AtomContainer- Returns:
- return the sigma 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:
- An Object of class equal to that of the parameter being requested
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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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