public class PartialSigmaChargeDescriptor extends AbstractAtomicDescriptor
Name | Default | Description |
maxIterations | 0 | Number of maximum iterations |
GasteigerMarsiliPartialCharges
Constructor and Description |
---|
PartialSigmaChargeDescriptor()
Constructor for the PartialSigmaChargeDescriptor object
|
Modifier and Type | Method and Description |
---|---|
DescriptorValue |
calculate(IAtom atom,
IAtomContainer ac)
The method returns apha partial charges assigned to an heavy atom through Gasteiger Marsili
It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.
|
String[] |
getDescriptorNames()
Returns an array of names for each descriptor value calculated.
|
String[] |
getParameterNames()
Gets the parameterNames attribute of the PartialSigmaChargeDescriptor
object
|
Object[] |
getParameters()
Gets the parameters attribute of the PartialSigmaChargeDescriptor object
|
Object |
getParameterType(String name)
Gets the parameterType attribute of the PartialSigmaChargeDescriptor
object
|
DescriptorSpecification |
getSpecification()
Gets the specification attribute of the PartialSigmaChargeDescriptor
object
|
void |
initialise(IChemObjectBuilder builder)
Default implementation of initialise allows optional override.
|
void |
setParameters(Object[] params)
Sets the parameters attribute of the PartialSigmaChargeDescriptor
object
|
cacheDescriptorValue, getCachedDescriptorValue, isCachedAtomContainer
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
initialise
public PartialSigmaChargeDescriptor()
public DescriptorSpecification getSpecification()
public void setParameters(Object[] params) throws CDKException
params
- Number of maximum iterationsCDKException
- Description of the ExceptionIDescriptor.getParameters()
public Object[] getParameters()
IDescriptor.setParameters(java.lang.Object[])
public String[] getDescriptorNames()
IDescriptor
ALOGPDescriptor
the return array will have a single elementpublic DescriptorValue calculate(IAtom atom, IAtomContainer ac)
atom
- The IAtom for which the DescriptorValue is requestedac
- AtomContainerpublic 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.