Class TaeAminoAcidDescriptor
java.lang.Object
org.openscience.cdk.qsar.AbstractMolecularDescriptor
org.openscience.cdk.qsar.descriptors.protein.TaeAminoAcidDescriptor
- All Implemented Interfaces:
IDescriptor
,IMolecularDescriptor
public class TaeAminoAcidDescriptor
extends AbstractMolecularDescriptor
implements IMolecularDescriptor
An implementation of the TAE descriptors for amino acids.
The TAE descriptors ([Breneman, C.M. et. al.. Computers and Chemistry. 1995. 19] [Breneman, C.M. and Rhem, M.
. Journal of Computational Chemistry. 1997. 18] [Whitehead, C.E. et. al.. Journal of Computational Chemistry. 2003. 24])
are derived from pre-calculated quantum mechanical parameters. This class
uses the parameters for amino acids and thus evaluates a set of 147 descriptors for peptide
sequences.
The class expects that it will be supplied an object which implements the
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 |
- Author:
- Rajarshi Guha
- See Also:
- Dictionary pointer(s):
- taeAminoAcid in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:taeAminoAcid]
- Source code:
- main
- Belongs to CDK module:
- qsarprotein
- Created on:
- 2006-08-23
-
Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptioncalculate
(IAtomContainer container) Calculates the 147 TAE descriptors for amino acids.String[]
Returns an array of names for each descriptor value calculated.Returns the specific type of the DescriptorResult object.String[]
Gets the parameterNames attribute of the TaeAminOAcidDescriptor object.Object[]
Gets the parameters attribute of the TaeAminoAcidDescriptor object.getParameterType
(String name) Gets the parameterType attribute of the TaeAminoAcidDescriptor object.Returns aIImplementationSpecification
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.Methods inherited from class org.openscience.cdk.qsar.AbstractMolecularDescriptor
clone
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
Methods inherited from interface org.openscience.cdk.qsar.IDescriptor
initialise
-
Constructor Details
-
TaeAminoAcidDescriptor
public TaeAminoAcidDescriptor()
-
-
Method Details
-
getSpecification
Description copied from interface:IDescriptor
Returns aIImplementationSpecification
which specifies which descriptor is implemented by this class. These fields are used in the map:- Specification-Reference: refers to an entry in a unique dictionary
- Implementation-Title: anything
- Implementation-Identifier: a unique identifier for this version of this class
- Implementation-Vendor: CDK, JOELib, or anything else
- Specified by:
getSpecification
in interfaceIDescriptor
- Returns:
- An object containing the descriptor specification
-
setParameters
Sets the parameters attribute of the TaeAminoAcidDescriptor object.- Specified by:
setParameters
in interfaceIDescriptor
- Parameters:
params
- The new parameters value- Throws:
CDKException
- Description of the Exception- See Also:
-
getParameters
Gets the parameters attribute of the TaeAminoAcidDescriptor object.- Specified by:
getParameters
in interfaceIDescriptor
- Returns:
- The parameters value
- See Also:
-
getDescriptorNames
Description copied from interface:IDescriptor
Returns an array of names for each descriptor value calculated. Many descriptors return multiple values. In general it is useful for the descriptor to indicate the names for each value. In many cases, these names can be as simple as X1, X2, ..., XN where X is a prefix and 1, 2, ..., N are the indices. On the other hand it is also possible to return other arbitrary names, which should be documented in the Javadocs for the descriptor (e.g., the CPSA descriptor). Note that by default if a descriptor returns a single value (such asALOGPDescriptor
the return array will have a single element- Specified by:
getDescriptorNames
in interfaceIDescriptor
- Returns:
- An array of descriptor names, equal in length to the number of descriptor calculated..
-
getParameterNames
Gets the parameterNames attribute of the TaeAminOAcidDescriptor object.- Specified by:
getParameterNames
in interfaceIDescriptor
- Returns:
- The parameterNames value
-
getParameterType
Gets the parameterType attribute of the TaeAminoAcidDescriptor object.- Specified by:
getParameterType
in interfaceIDescriptor
- Parameters:
name
- Description of the Parameter- Returns:
- The parameterType value
-
calculate
Calculates the 147 TAE descriptors for amino acids.- Specified by:
calculate
in interfaceIMolecularDescriptor
- Parameters:
container
- Parameter is the atom container which should implementIBioPolymer
.- Returns:
- A DoubleArrayResult value representing the 147 TAE descriptors
-
getDescriptorResultType
Returns the specific type of the DescriptorResult object. The return value from this method really indicates what type of result will be obtained from theDescriptorValue
object. Note that the same result can be achieved by interrogating theDescriptorValue
object; this method allows you to do the same thing, without actually calculating the descriptor.- Specified by:
getDescriptorResultType
in interfaceIMolecularDescriptor
- Returns:
- an object that implements the
IDescriptorResult
interface indicating the actual type of values returned by the descriptor in theDescriptorValue
object
-
initialise
Default implementation of initialise allows optional override.- Specified by:
initialise
in interfaceIDescriptor
- Parameters:
builder
- chem object build
-