Class LengthOverBreadthDescriptor
- java.lang.Object
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- org.openscience.cdk.qsar.AbstractMolecularDescriptor
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- org.openscience.cdk.qsar.descriptors.molecular.LengthOverBreadthDescriptor
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- All Implemented Interfaces:
IDescriptor
,IMolecularDescriptor
public class LengthOverBreadthDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor
Evaluates length over breadth descriptors. The current implementation reproduces the results obtained from the LOVERB descriptor routine in ADAPT. As a result ti does not perform any orientation and only considers the X & Y extents for a series of rotations about the Z axis (in 10 degree increments). The class gives two descriptors- LOBMAX - The maximum L/B ratio
- LOBMIN - The L/B ratio for the rotation that results in the minimum area (defined by the product of the X & Y extents for that orientation)
- Author:
- Rajarshi Guha
- Dictionary pointer(s):
- lengthOverBreadth in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:lengthOverBreadth]
- Source code:
- main
- Belongs to CDK module:
- qsarmolecular
- Created on:
- 2006-09-26
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Constructor Summary
Constructors Constructor Description LengthOverBreadthDescriptor()
Constructor for the LengthOverBreadthDescriptor object.
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description DescriptorValue
calculate(IAtomContainer atomContainer)
Evaluate the descriptor for the molecule.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 PetitjeanNumberDescriptor objectObject[]
getParameters()
Gets the parameters attribute of the PetitjeanNumberDescriptor objectObject
getParameterType(String name)
Gets the parameterType attribute of the PetitjeanNumberDescriptor objectDescriptorSpecification
getSpecification()
Gets the specification attribute of the PetitjeanNumberDescriptor objectvoid
initialise(IChemObjectBuilder builder)
Default implementation of initialise allows optional override.void
setParameters(Object[] params)
Sets the parameters attribute of the PetitjeanNumberDescriptor object-
Methods inherited from class org.openscience.cdk.qsar.AbstractMolecularDescriptor
clone
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Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
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Methods inherited from interface org.openscience.cdk.qsar.IDescriptor
initialise
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Method Detail
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getSpecification
public DescriptorSpecification getSpecification()
Gets the specification attribute of the PetitjeanNumberDescriptor object- Specified by:
getSpecification
in interfaceIDescriptor
- Returns:
- The specification value
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setParameters
public void setParameters(Object[] params) throws CDKException
Sets the parameters attribute of the PetitjeanNumberDescriptor object- Specified by:
setParameters
in interfaceIDescriptor
- Parameters:
params
- The new parameters value- Throws:
CDKException
- Description of the Exception- See Also:
IDescriptor.getParameters()
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getParameters
public Object[] getParameters()
Gets the parameters attribute of the PetitjeanNumberDescriptor object- Specified by:
getParameters
in interfaceIDescriptor
- Returns:
- The parameters value
- See Also:
IDescriptor.setParameters(java.lang.Object[])
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getDescriptorNames
public String[] 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..
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calculate
public DescriptorValue calculate(IAtomContainer atomContainer)
Evaluate the descriptor for the molecule.- Specified by:
calculate
in interfaceIMolecularDescriptor
- Parameters:
atomContainer
- AtomContainer- Returns:
- A
DoubleArrayResult
containing LOBMAX and LOBMIN in that order
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getDescriptorResultType
public IDescriptorResult 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
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getParameterNames
public String[] getParameterNames()
Gets the parameterNames attribute of the PetitjeanNumberDescriptor object- Specified by:
getParameterNames
in interfaceIDescriptor
- Returns:
- The parameterNames value
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getParameterType
public Object getParameterType(String name)
Gets the parameterType attribute of the PetitjeanNumberDescriptor object- Specified by:
getParameterType
in interfaceIDescriptor
- Parameters:
name
- Description of the Parameter- Returns:
- The parameterType value
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initialise
public void initialise(IChemObjectBuilder builder)
Default implementation of initialise allows optional override.- Specified by:
initialise
in interfaceIDescriptor
- Parameters:
builder
- chem object build
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