public class TaeAminoAcidDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor
IBioPolymer
. Thus ordinary
AtomContainer objects will result in an exception.
The descriptors are returned in the following order (see
here
for a detailed description of the individual descriptors):
Energy Population VOLTAE SurfArea SIDel.Rho.N Del.Rho.NMin Del.Rho.NMax Del.Rho.NIA Del.Rho.NA1 Del.Rho.NA2 Del.Rho.NA3 Del.Rho.NA4 Del.Rho.NA5 Del.Rho.NA6 Del.Rho.NA7 Del.Rho.NA8 Del.Rho.NA9 Del.Rho.NA10 SIDel.K.N Del.K.Min Del.K.Max Del.K.IA Del.K.NA1 Del.K.NA2 Del.K.NA3 Del.K.NA4 Del.K.NA5 Del.K.NA6 Del.K.NA7 Del.K.NA8 Del.K.NA9 Del.K.NA10 SIK SIKMin SIKMax SIKIA SIKA1 SIKA2 SIKA3 SIKA4 SIKA5 SIKA6 SIKA7 SIKA8 SIKA9 SIKA10 SIDel.G.N Del.G.NMin Del.G.NMax Del.G.NIA Del.G.NA1 Del.G.NA2 Del.G.NA3 Del.G.NA4 Del.G.NA5 Del.G.NA6 Del.G.NA7 Del.G.NA8 Del.G.NA9 Del.G.NA10 SIG SIGMin SIGMax SIGIA SIGA1 SIGA2 SIGA3 SIGA4 SIGA5 SIGA6 SIGA7 SIGA8 SIGA9 SIGA10 SIEP SIEPMin SIEPMax SIEPIA SIEPA1 SIEPA2 SIEPA3 SIEPA4 SIEPA5 SIEPA6 SIEPA7 SIEPA8 SIEPA9 SIEPA10 EP1 EP2 EP3 EP4 EP5 EP6 EP7 EP8 EP9 EP10 PIPMin PIPMax PIPAvg PIP1 PIP2 PIP3 PIP4 PIP5 PIP6 PIP7 PIP8 PIP9 PIP10 PIP11 PIP12 PIP13 PIP14 PIP15 PIP16 PIP17 PIP18 PIP19 PIP20 Fuk FukMin FukMax Fuk1 Fuk2 Fuk3 Fuk4 Fuk5 Fuk6 Fuk7 Fuk8 Fuk9 Fuk10 Lapl LaplMin LaplMax Lapl1 Lapl2 Lapl3 Lapl4 Lapl5 Lapl6 Lapl7 Lapl8 Lapl9 Lapl10
Name | Default | Description |
no parameters |
IBioPolymer
Constructor and Description |
---|
TaeAminoAcidDescriptor() |
Modifier and Type | Method and Description |
---|---|
DescriptorValue |
calculate(IAtomContainer container)
Calculates the 147 TAE descriptors for amino acids.
|
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 TaeAminOAcidDescriptor object.
|
Object[] |
getParameters()
Gets the parameters attribute of the TaeAminoAcidDescriptor object.
|
Object |
getParameterType(String name)
Gets the parameterType attribute of the TaeAminoAcidDescriptor object.
|
DescriptorSpecification |
getSpecification()
Returns a
IImplementationSpecification 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 TaeAminoAcidDescriptor object.
|
clone
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
initialise
public DescriptorSpecification getSpecification()
IDescriptor
IImplementationSpecification
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
- Description of the ExceptionIDescriptor.getParameters()
public Object[] getParameters()
getParameters
in interface IDescriptor
IDescriptor.setParameters(java.lang.Object[])
public String[] getDescriptorNames()
IDescriptor
ALOGPDescriptor
the return array will have a single elementgetDescriptorNames
in interface IDescriptor
public String[] getParameterNames()
getParameterNames
in interface IDescriptor
public Object getParameterType(String name)
getParameterType
in interface IDescriptor
name
- Description of the Parameterpublic DescriptorValue calculate(IAtomContainer container)
calculate
in interface IMolecularDescriptor
container
- Parameter is the atom container which should implement IBioPolymer
.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 void initialise(IChemObjectBuilder builder)
initialise
in interface IDescriptor
builder
- chem object buildCopyright © 2022. All rights reserved.