@TestClass(value="org.openscience.cdk.qsar.descriptors.bond.BondSigmaElectronegativityDescriptorTest") public class BondSigmaElectronegativityDescriptor extends Object implements IBondDescriptor
This descriptor uses these parameters:
Name | Default | Description |
bondPosition | 0 | The position of the target bond |
Electronegativity
Constructor and Description |
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BondSigmaElectronegativityDescriptor()
Constructor for the BondSigmaElectronegativityDescriptor object
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Modifier and Type | Method and Description |
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DescriptorValue |
calculate(IBond aBond,
IAtomContainer atomContainer)
The method calculates the sigma electronegativity of a given bond
It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.
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String[] |
getDescriptorNames()
Returns an array of names for each descriptor value calculated.
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String[] |
getParameterNames()
Gets the parameterNames attribute of the BondSigmaElectronegativityDescriptor object.
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Object[] |
getParameters()
Gets the parameters attribute of the BondSigmaElectronegativityDescriptor object.
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Object |
getParameterType(String name)
Gets the parameterType attribute of the BondSigmaElectronegativityDescriptor object.
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DescriptorSpecification |
getSpecification()
Gets the specification attribute of the BondSigmaElectronegativityDescriptor
object
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void |
setParameters(Object[] params)
This descriptor does have any parameter.
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public BondSigmaElectronegativityDescriptor()
@TestMethod(value="testGetSpecification") public DescriptorSpecification getSpecification()
getSpecification
in interface IDescriptor
@TestMethod(value="testSetParameters_arrayObject") public void setParameters(Object[] params) throws CDKException
setParameters
in interface IDescriptor
params
- An array of Object containing the parameters for this descriptorCDKException
- if invalid number of type of parameters are passed to itIDescriptor.getParameters()
@TestMethod(value="testGetParameters") public Object[] getParameters()
getParameters
in interface IDescriptor
setParameters(java.lang.Object[])
@TestMethod(value="testNamesConsistency") public String[] getDescriptorNames()
IDescriptor
ALOGPDescriptor
the return array will have a single element
getDescriptorNames
in interface IDescriptor
@TestMethod(value="testCalculate_IBond_IAtomContainer,testBondSigmaElectronegativityDescriptor,testBondSigmaElectronegativityDescriptor_Methyl_chloride") public DescriptorValue calculate(IBond aBond, IAtomContainer atomContainer)
calculate
in interface IBondDescriptor
atomContainer
- AtomContaineraBond
- A IBond
for which this descriptor
should be calculated@TestMethod(value="testGetParameterNames") public String[] getParameterNames()
getParameterNames
in interface IDescriptor
@TestMethod(value="testGetParameterType_String") public Object getParameterType(String name)
getParameterType
in interface IDescriptor
name
- Description of the Parameter