@TestClass(value="org.openscience.cdk.qsar.descriptors.atomic.IsProtonInAromaticSystemDescriptorTest") public class IsProtonInAromaticSystemDescriptor extends Object implements IAtomicDescriptor
This descriptor uses these parameters:
Name | Default | Description |
checkAromaticity | false | True is the aromaticity has to be checked |
Constructor and Description |
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IsProtonInAromaticSystemDescriptor()
Constructor for the IsProtonInAromaticSystemDescriptor object
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Modifier and Type | Method and Description |
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DescriptorValue |
calculate(IAtom atom,
IAtomContainer atomContainer)
The method is a proton descriptor that evaluate if a proton is bonded to an aromatic system or if there is distance of 2 bonds.
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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 IsProtonInAromaticSystemDescriptor
object
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Object[] |
getParameters()
Gets the parameters attribute of the IsProtonInAromaticSystemDescriptor
object
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Object |
getParameterType(String name)
Gets the parameterType attribute of the IsProtonInAromaticSystemDescriptor
object
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DescriptorSpecification |
getSpecification()
Gets the specification attribute of the IsProtonInAromaticSystemDescriptor
object
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void |
setParameters(Object[] params)
Sets the parameters attribute of the IsProtonInAromaticSystemDescriptor
object
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public IsProtonInAromaticSystemDescriptor()
@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
- The new parameters valueCDKException
- Possible ExceptionsIDescriptor.getParameters()
@TestMethod(value="testGetParameters") public Object[] getParameters()
getParameters
in interface IDescriptor
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_IAtomContainer") public DescriptorValue calculate(IAtom atom, IAtomContainer atomContainer)
calculate
in interface IAtomicDescriptor
atom
- The IAtom for which the DescriptorValue is requestedatomContainer
- AtomContainer@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