public class ProtonTotalPartialChargeDescriptor extends AbstractAtomicDescriptor implements IAtomicDescriptor
Constructor and Description |
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ProtonTotalPartialChargeDescriptor()
Constructor for the ProtonTotalPartialChargeDescriptor object
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Modifier and Type | Method and Description |
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DescriptorValue |
calculate(IAtom atom,
IAtomContainer ac)
The method returns partial charges assigned to an heavy atom and its protons through Gasteiger Marsili
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 ProtonTotalPartialChargeDescriptor
object
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Object[] |
getParameters()
Gets the parameters attribute of the ProtonTotalPartialChargeDescriptor
object
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Object |
getParameterType(String name)
Gets the parameterType attribute of the ProtonTotalPartialChargeDescriptor
object
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DescriptorSpecification |
getSpecification()
Gets the specification attribute of the ProtonTotalPartialChargeDescriptor
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 not have any parameter to be set.
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cacheDescriptorValue, getCachedDescriptorValue, isCachedAtomContainer
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
initialise
public ProtonTotalPartialChargeDescriptor()
public DescriptorSpecification getSpecification()
getSpecification
in interface IDescriptor
public void setParameters(Object[] params) throws CDKException
setParameters
in interface IDescriptor
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()
getParameters
in interface 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 atom, IAtomContainer ac)
calculate
in interface IAtomicDescriptor
atom
- The IAtom for which the DescriptorValue is requestedac
- AtomContainerpublic 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 © 2018. All Rights Reserved.