public class PiContactDetectionDescriptor extends AbstractAtomPairDescriptor implements IAtomPairDescriptor
Name | Default | Description |
firstAtom | 0 | The position of the first atom |
secondAtom | 0 | The position of the second atom |
checkAromaticity | false | True is the aromaticity has to be checked |
Constructor and Description |
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PiContactDetectionDescriptor()
Constructor for the PiContactDetectionDescriptor object.
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Modifier and Type | Method and Description |
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DescriptorValue |
calculate(IAtom first,
IAtom second,
IAtomContainer atomContainer)
The method returns if two atoms have pi-contact.
|
String[] |
getDescriptorNames()
Returns an array of names for each descriptor value calculated.
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String[] |
getParameterNames()
Gets the parameterNames attribute of the PiContactDetectionDescriptor
object.
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Object[] |
getParameters()
Gets the parameters attribute of the PiContactDetectionDescriptor object.
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Object |
getParameterType(String name)
Gets the parameterType attribute of the PiContactDetectionDescriptor object.
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DescriptorSpecification |
getSpecification()
Gets the specification attribute of the PiContactDetectionDescriptor object.
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void |
initialise(IChemObjectBuilder builder)
Default implementation of initialise allows optional override.
|
void |
setParameters(Object[] params)
Sets the parameters attribute of the PiContactDetectionDescriptor object.
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clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
initialise
public PiContactDetectionDescriptor()
public DescriptorSpecification getSpecification()
getSpecification
in interface IDescriptor
public void setParameters(Object[] params) throws CDKException
setParameters
in interface IDescriptor
params
- Parameters contains a
boolean (true if is needed a checkAromaticity)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 first, IAtom second, IAtomContainer atomContainer)
calculate
in interface IAtomPairDescriptor
atomContainer
- AtomContainerfirst
- The first IAtom
of the pair for which this
descriptor should be calculatedsecond
- The second IAtom
of the pair for which this
descriptor should be calculatedpublic 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 © 2021. All rights reserved.