public class MDEDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor
MDEC-11 | molecular distance edge between all primary carbons |
MDEC-12 | molecular distance edge between all primary and secondary carbons |
MDEC-13 | molecular distance edge between all primary and tertiary carbons |
MDEC-14 | molecular distance edge between all primary and quaternary carbons |
MDEC-22 | molecular distance edge between all secondary carbons |
MDEC-23 | molecular distance edge between all secondary and tertiary carbons |
MDEC-24 | molecular distance edge between all secondary and quaternary carbons |
MDEC-33 | molecular distance edge between all tertiary carbons |
MDEC-34 | molecular distance edge between all tertiary and quaternary carbons |
MDEC-44 | molecular distance edge between all quaternary carbons |
MDEO-11 | molecular distance edge between all primary oxygens |
MDEO-12 | molecular distance edge between all primary and secondary oxygens |
MDEO-22 | molecular distance edge between all secondary oxygens |
MDEN-11 | molecular distance edge between all primary nitrogens |
MDEN-12 | molecular distance edge between all primary and secondary nitrogens |
MDEN-13 | molecular distance edge between all primary and tertiary niroqens |
MDEN-22 | molecular distance edge between all secondary nitroqens |
MDEN-23 | molecular distance edge between all secondary and tertiary nitrogens |
MDEN-33 | molecular distance edge between all tertiary nitrogens |
Modifier and Type | Field and Description |
---|---|
static int |
MDEC11 |
static int |
MDEC12 |
static int |
MDEC13 |
static int |
MDEC14 |
static int |
MDEC22 |
static int |
MDEC23 |
static int |
MDEC24 |
static int |
MDEC33 |
static int |
MDEC34 |
static int |
MDEC44 |
static int |
MDEN11 |
static int |
MDEN12 |
static int |
MDEN13 |
static int |
MDEN22 |
static int |
MDEN23 |
static int |
MDEN33 |
static int |
MDEO11 |
static int |
MDEO12 |
static int |
MDEO22 |
Constructor and Description |
---|
MDEDescriptor() |
Modifier and Type | Method and Description |
---|---|
DescriptorValue |
calculate(IAtomContainer container)
Calculate the weight of specified element type 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 WeightDescriptor object.
|
Object[] |
getParameters()
Gets the parameters attribute of the WeightDescriptor object.
|
Object |
getParameterType(String name)
Gets the parameterType attribute of the WeightDescriptor 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 WeightDescriptor object.
|
clone
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
initialise
public static final int MDEC11
public static final int MDEC12
public static final int MDEC13
public static final int MDEC14
public static final int MDEC22
public static final int MDEC23
public static final int MDEC24
public static final int MDEC33
public static final int MDEC34
public static final int MDEC44
public static final int MDEO11
public static final int MDEO12
public static final int MDEO22
public static final int MDEN11
public static final int MDEN12
public static final int MDEN13
public static final int MDEN22
public static final int MDEN23
public static final int MDEN33
public DescriptorSpecification getSpecification()
Map
which specifies which descriptor is implemented by this class.
These fields are used in the map:
getSpecification
in interface IDescriptor
public void setParameters(Object[] params) throws CDKException
setParameters
in interface IDescriptor
params
- The new parameters valueCDKException
- if more than 1 parameter is specified or if the parameter
is not of type StringgetParameters()
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(IAtomContainer container)
IAtomContainer
.calculate
in interface IMolecularDescriptor
container
- The AtomContainer for which this descriptor is to be calculated. If 'H'
is specified as the element symbol make sure that the AtomContainer has hydrogens.public IDescriptorResult getDescriptorResultType()
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.getDescriptorResultType
in interface IMolecularDescriptor
IDescriptorResult
interface indicating
the actual type of values returned by the descriptor in the DescriptorValue
objectpublic 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.