public class BondPartialPiChargeDescriptor extends AbstractBondDescriptor
Name | Default | Description |
bondPosition | 0 | The position of the target bond |
PartialPiChargeDescriptor
Constructor and Description |
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BondPartialPiChargeDescriptor()
Constructor for the BondPartialPiChargeDescriptor 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-pi 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 BondPartialPiChargeDescriptor object.
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Object[] |
getParameters()
Gets the parameters attribute of the BondPartialPiChargeDescriptor object.
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Object |
getParameterType(String name)
Gets the parameterType attribute of the BondPartialPiChargeDescriptor object.
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DescriptorSpecification |
getSpecification()
Gets the specification attribute of the BondPartialPiChargeDescriptor
object.
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void |
initialise(IChemObjectBuilder builder)
Default implementation of initialise allows optional override.
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void |
setParameters(Object[] params)
This descriptor does have any parameter.
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cacheDescriptorValue, getCachedDescriptorValue, isCachedAtomContainer
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
initialise
public BondPartialPiChargeDescriptor()
public DescriptorSpecification getSpecification()
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()
public Object[] getParameters()
setParameters(java.lang.Object[])
public String[] getDescriptorNames()
IDescriptor
ALOGPDescriptor
the return array will have a single elementpublic DescriptorValue calculate(IBond bond, IAtomContainer ac)
ac
- AtomContainerbond
- A IBond
for which this descriptor
should be calculatedpublic String[] getParameterNames()
public Object getParameterType(String name)
name
- Description of the Parameterpublic void initialise(IChemObjectBuilder builder)
initialise
in interface IDescriptor
builder
- chem object buildCopyright © 2021. All rights reserved.