@TestClass(value="org.openscience.cdk.qsar.descriptors.bond.BondPartialSigmaChargeDescriptorTest") public class BondPartialSigmaChargeDescriptor extends AbstractBondDescriptor
This descriptor uses these parameters:
Name | Default | Description |
bondPosition | 0 | The position of the target bond |
PartialSigmaChargeDescriptor
Constructor and Description |
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BondPartialSigmaChargeDescriptor()
Constructor for the BondPartialSigmaChargeDescriptor object
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Modifier and Type | Method and Description |
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DescriptorValue |
calculate(IBond bond,
IAtomContainer ac)
The method calculates the bond-sigma Partial charge 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 BondPartialSigmaChargeDescriptor object.
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Object[] |
getParameters()
Gets the parameters attribute of the BondPartialSigmaChargeDescriptor object.
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Object |
getParameterType(String name)
Gets the parameterType attribute of the BondPartialSigmaChargeDescriptor object.
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DescriptorSpecification |
getSpecification()
Gets the specification attribute of the BondPartialSigmaChargeDescriptor
object
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void |
setParameters(Object[] params)
This descriptor does have any parameter.
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cacheDescriptorValue, getCachedDescriptorValue, isCachedAtomContainer
public BondPartialSigmaChargeDescriptor()
@TestMethod(value="testGetSpecification") public DescriptorSpecification getSpecification()
@TestMethod(value="testSetParameters_arrayObject") public void setParameters(Object[] params) throws CDKException
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()
setParameters(java.lang.Object[])
@TestMethod(value="testNamesConsistency") public String[] getDescriptorNames()
IDescriptor
ALOGPDescriptor
the return array will have a single element
@TestMethod(value="testCalculate_IBond_IAtomContainer,testBondSigmaElectronegativityDescriptor,testBondSigmaElectronegativityDescriptor_Methyl_chloride") public DescriptorValue calculate(IBond bond, IAtomContainer ac)
ac
- AtomContainerbond
- A IBond
for which this descriptor
should be calculated@TestMethod(value="testGetParameterNames") public String[] getParameterNames()
@TestMethod(value="testGetParameterType_String") public Object getParameterType(String name)
name
- Description of the Parameter