@TestClass(value="org.openscience.cdk.qsar.descriptors.atomic.PartialTChargePEOEDescriptorTest") public class PartialTChargePEOEDescriptor extends AbstractAtomicDescriptor
The calculation of total partial charges of an heavy atom is based on Partial Equalization of Electronegativity method (PEOE-PEPE) from Gasteiger.
They are obtained by summation of the results of the calculations on sigma- and pi-charges.
This descriptor uses these parameters:
Name | Default | Description |
no parameters |
GasteigerMarsiliPartialCharges
,
GasteigerPEPEPartialCharges
Constructor and Description |
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PartialTChargePEOEDescriptor()
Constructor for the PartialTChargePEOEDescriptor object
|
Modifier and Type | Method and Description |
---|---|
DescriptorValue |
calculate(IAtom atom,
IAtomContainer ac)
The method returns partial total charges assigned to an heavy atom through PEOE method.
|
String[] |
getDescriptorNames()
Returns an array of names for each descriptor value calculated.
|
String[] |
getParameterNames()
Gets the parameterNames attribute of the PartialTChargePEOEDescriptor
object
|
Object[] |
getParameters()
Gets the parameters attribute of the PartialTChargePEOEDescriptor
object
|
Object |
getParameterType(String name)
Gets the parameterType attribute of the PartialTChargePEOEDescriptor
object
|
DescriptorSpecification |
getSpecification()
Gets the specification attribute of the PartialTChargePEOEDescriptor object
|
void |
setParameters(Object[] params)
This descriptor does not have any parameter to be set.
|
cacheDescriptorValue, getCachedDescriptorValue, isCachedAtomContainer
public PartialTChargePEOEDescriptor()
@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_IAtomContainer") public DescriptorValue calculate(IAtom atom, IAtomContainer ac)
atom
- The IAtom for which the DescriptorValue is requestedac
- AtomContainer@TestMethod(value="testGetParameterNames") public String[] getParameterNames()
@TestMethod(value="testGetParameterType_String") public Object getParameterType(String name)
name
- Description of the Parameter