Class IPMolecularLearningDescriptor
- java.lang.Object
-
- org.openscience.cdk.qsar.AbstractMolecularDescriptor
-
- org.openscience.cdk.qsar.descriptors.molecular.IPMolecularLearningDescriptor
-
- All Implemented Interfaces:
IDescriptor
,IMolecularDescriptor
@Deprecated public class IPMolecularLearningDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor
Deprecated.This class returns the ionization potential of a molecule. Up to now is only possible for atomContainers which contain; see IPAtomicDescriptor and IPBondDescriptor. The descriptor assumes that explicit hydrogens have been added to the moleculeParameters for this descriptor: Name Default Description addlp true If true lone pairs are added to the molecule - Author:
- Miguel Rojas
- See Also:
IPAtomicHOSEDescriptor
,IPBondLearningDescriptor
- Dictionary pointer(s):
- ionizationPotential in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:ionizationPotential]
- Source code:
- main
- Belongs to CDK module:
- qsarionpot
- Keywords:
- ionization potential
- Created on:
- 2006-05-26
-
-
Constructor Summary
Constructors Constructor Description IPMolecularLearningDescriptor()
Deprecated.Constructor for the IPMolecularLearningDescriptor object
-
Method Summary
All Methods Instance Methods Concrete Methods Deprecated Methods Modifier and Type Method Description DescriptorValue
calculate(IAtomContainer atomContainer)
Deprecated.It calculates the first ionization energy of a molecule.DescriptorValue
calculatePlus(IAtomContainer container)
Deprecated.It calculates the 1,2,..String[]
getDescriptorNames()
Deprecated.Returns an array of names for each descriptor value calculated.IDescriptorResult
getDescriptorResultType()
Deprecated.Returns the specific type of the DescriptorResult object.String[]
getParameterNames()
Deprecated.Gets the parameterNames attribute of the IPMolecularLearningDescriptor objectObject[]
getParameters()
Deprecated.Gets the parameters attribute of the IPMolecularLearningDescriptor objectObject
getParameterType(String name)
Deprecated.Gets the parameterType attribute of the IPMolecularLearningDescriptor objectDescriptorSpecification
getSpecification()
Deprecated.Gets the specification attribute of the IPMolecularLearningDescriptor objectvoid
initialise(IChemObjectBuilder builder)
Default implementation of initialise allows optional override.void
setParameters(Object[] params)
Deprecated.Sets the parameters attribute of the IPMolecularLearningDescriptor 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
-
-
-
-
Method Detail
-
getSpecification
public DescriptorSpecification getSpecification()
Deprecated.Gets the specification attribute of the IPMolecularLearningDescriptor object- Specified by:
getSpecification
in interfaceIDescriptor
- Returns:
- The specification value
-
setParameters
public void setParameters(Object[] params) throws CDKException
Deprecated.Sets the parameters attribute of the IPMolecularLearningDescriptor object- Specified by:
setParameters
in interfaceIDescriptor
- Parameters:
params
- The new parameters value- Throws:
CDKException
- Description of the Exception- See Also:
IDescriptor.getParameters()
-
getParameters
public Object[] getParameters()
Deprecated.Gets the parameters attribute of the IPMolecularLearningDescriptor object- Specified by:
getParameters
in interfaceIDescriptor
- Returns:
- The parameters value
- See Also:
IDescriptor.setParameters(java.lang.Object[])
-
getDescriptorNames
public String[] getDescriptorNames()
Deprecated.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..
-
calculate
public DescriptorValue calculate(IAtomContainer atomContainer)
Deprecated.It calculates the first ionization energy of a molecule.- Specified by:
calculate
in interfaceIMolecularDescriptor
- Parameters:
atomContainer
- AtomContainer- Returns:
- The first ionization energy
-
calculatePlus
public DescriptorValue calculatePlus(IAtomContainer container) throws CDKException
Deprecated.It calculates the 1,2,.. ionization energies of a molecule.- Parameters:
container
- AtomContainer- Returns:
- The 1, 2, .. ionization energies
- Throws:
CDKException
- Possible Exceptions
-
getDescriptorResultType
public IDescriptorResult getDescriptorResultType()
Deprecated.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
-
getParameterNames
public String[] getParameterNames()
Deprecated.Gets the parameterNames attribute of the IPMolecularLearningDescriptor object- Specified by:
getParameterNames
in interfaceIDescriptor
- Returns:
- The parameterNames value
-
getParameterType
public Object getParameterType(String name)
Deprecated.Gets the parameterType attribute of the IPMolecularLearningDescriptor object- Specified by:
getParameterType
in interfaceIDescriptor
- Parameters:
name
- Description of the Parameter- Returns:
- The parameterType value
-
initialise
public void initialise(IChemObjectBuilder builder)
Default implementation of initialise allows optional override.- Specified by:
initialise
in interfaceIDescriptor
- Parameters:
builder
- chem object build
-
-