public class SigmaElectronegativityDescriptor extends AbstractAtomicDescriptor implements IAtomicDescriptor
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 |
Electronegativity
Constructor and Description |
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SigmaElectronegativityDescriptor()
Constructor for the SigmaElectronegativityDescriptor object
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Modifier and Type | Method and Description |
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DescriptorValue |
calculate(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[] |
getDescriptorNames()
Returns an array of names for each descriptor value calculated.
|
String[] |
getParameterNames()
Gets the parameterNames attribute of the SigmaElectronegativityDescriptor
object
|
Object[] |
getParameters()
Gets the parameters attribute of the SigmaElectronegativityDescriptor
object
|
Object |
getParameterType(String name)
Gets the parameterType attribute of the SigmaElectronegativityDescriptor
object
|
DescriptorSpecification |
getSpecification()
Gets the specification attribute of the SigmaElectronegativityDescriptor
object
|
void |
initialise(IChemObjectBuilder builder)
Default implementation of initialise allows optional override.
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void |
setParameters(Object[] params)
Sets the parameters attribute of the SigmaElectronegativityDescriptor
object
|
cacheDescriptorValue, getCachedDescriptorValue, isCachedAtomContainer
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
initialise
public SigmaElectronegativityDescriptor()
public DescriptorSpecification getSpecification()
getSpecification
in interface IDescriptor
public void setParameters(Object[] params) throws CDKException
setParameters
in interface IDescriptor
params
- 1: max iterations (optional, defaults to 20)CDKException
- Description of the ExceptionIDescriptor.getParameters()
public Object[] getParameters()
getParameters
in interface IDescriptor
IDescriptor.setParameters(java.lang.Object[])
public String[] getDescriptorNames()
IDescriptor
ALOGPDescriptor
the return array will have a single elementgetDescriptorNames
in interface IDescriptor
public DescriptorValue calculate(IAtom atom, IAtomContainer ac)
calculate
in interface IAtomicDescriptor
atom
- The IAtom for which the DescriptorValue is requestedac
- AtomContainerpublic String[] getParameterNames()
getParameterNames
in interface IDescriptor
public Object getParameterType(String name)
getParameterType
in interface IDescriptor
name
- Description of the Parameterpublic void initialise(IChemObjectBuilder builder)
initialise
in interface IDescriptor
builder
- chem object buildCopyright © 2018. All Rights Reserved.