public class LongestAliphaticChainDescriptor extends AbstractMolecularDescriptor
Name | Default | Description |
checkRingSystem | false | True is the CDKConstant.ISINRING has to be set |
Returns a single value named nAtomLAC
Modifier and Type | Field and Description |
---|---|
static String |
CHECK_RING_SYSTEM |
Constructor and Description |
---|
LongestAliphaticChainDescriptor()
Constructor for the LongestAliphaticChainDescriptor object.
|
Modifier and Type | Method and Description |
---|---|
DescriptorValue |
calculate(IAtomContainer mol)
Calculate the count of atoms of the longest aliphatic chain in the supplied
IAtomContainer . |
String[] |
getDescriptorNames()
Returns an array of names for each descriptor value calculated.
|
IDescriptorResult |
getDescriptorResultType()
Returns the specific type of the DescriptorResult object.
|
String[] |
getParameterNames()
Gets the parameterNames attribute of the LongestAliphaticChainDescriptor object.
|
Object[] |
getParameters()
Gets the parameters attribute of the LongestAliphaticChainDescriptor object.
|
Object |
getParameterType(String name)
Gets the parameterType attribute of the LongestAliphaticChainDescriptor object.
|
DescriptorSpecification |
getSpecification()
Returns a
Map which specifies which descriptor
is implemented by this class. |
void |
initialise(IChemObjectBuilder builder)
Default implementation of initialise allows optional override.
|
void |
setParameters(Object[] params)
Sets the parameters attribute of the LongestAliphaticChainDescriptor object.
|
clone
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
initialise
public static final String CHECK_RING_SYSTEM
public LongestAliphaticChainDescriptor()
public DescriptorSpecification getSpecification()
Map
which specifies which descriptor
is implemented by this class.
These fields are used in the map:
public void setParameters(Object[] params) throws CDKException
This descriptor takes one parameter, which should be Boolean to indicate whether aromaticity has been checked (TRUE) or not (FALSE).
params
- The new parameters valueCDKException
- if more than one parameter or a non-Boolean parameter is specifiedgetParameters()
public Object[] getParameters()
setParameters(java.lang.Object[])
public String[] getDescriptorNames()
IDescriptor
ALOGPDescriptor
the return array will have a single elementpublic DescriptorValue calculate(IAtomContainer mol)
IAtomContainer
.
The method require one parameter: if checkRingSyste is true the CDKConstant.ISINRING will be set
mol
- The IAtomContainer
for which this descriptor is to be calculatedsetParameters(java.lang.Object[])
public IDescriptorResult getDescriptorResultType()
The return value from this method really indicates what type of result will
be obtained from the DescriptorValue
object. Note that the same result
can be achieved by interrogating the DescriptorValue
object; this method
allows you to do the same thing, without actually calculating the descriptor.
IDescriptorResult
interface indicating
the actual type of values returned by the descriptor in the DescriptorValue
objectpublic 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.