Class BondPartialPiChargeDescriptor
java.lang.Object
org.openscience.cdk.qsar.AbstractBondDescriptor
org.openscience.cdk.qsar.descriptors.bond.BondPartialPiChargeDescriptor
- All Implemented Interfaces:
IBondDescriptor
,IDescriptor
The calculation of bond-pi Partial charge is calculated
determining the difference the Partial Pi Charge on atoms
A and B of a bond. Based in Gasteiger Charge.
Name | Default | Description |
bondPosition | 0 | The position of the target bond |
- Author:
- Miguel Rojas
- See Also:
- Dictionary pointer(s):
- bondPartialPiCharge in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:bondPartialPiCharge]
- Source code:
- main
- Belongs to CDK module:
- qsarbond
- Created on:
- 2006-05-18
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Constructor Summary
ConstructorsConstructorDescriptionConstructor for the BondPartialPiChargeDescriptor object. -
Method Summary
Modifier and TypeMethodDescriptioncalculate
(IBond bond, IAtomContainer ac) The method calculates the bond-pi Partial charge of a given bond It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.String[]
Returns an array of names for each descriptor value calculated.String[]
Gets the parameterNames attribute of the BondPartialPiChargeDescriptor object.Object[]
Gets the parameters attribute of the BondPartialPiChargeDescriptor object.getParameterType
(String name) Gets the parameterType attribute of the BondPartialPiChargeDescriptor object.Gets the specification attribute of the BondPartialPiChargeDescriptor object.void
initialise
(IChemObjectBuilder builder) Default implementation of initialise allows optional override.void
setParameters
(Object[] params) This descriptor does have any parameter.Methods inherited from class org.openscience.cdk.qsar.AbstractBondDescriptor
cacheDescriptorValue, getCachedDescriptorValue, isCachedAtomContainer
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
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Constructor Details
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BondPartialPiChargeDescriptor
public BondPartialPiChargeDescriptor()Constructor for the BondPartialPiChargeDescriptor object.
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Method Details
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getSpecification
Gets the specification attribute of the BondPartialPiChargeDescriptor object.- Returns:
- The specification value
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setParameters
This descriptor does have any parameter.- Parameters:
params
- An array of Object containing the parameters for this descriptor- Throws:
CDKException
- if invalid number of type of parameters are passed to it- See Also:
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getParameters
Gets the parameters attribute of the BondPartialPiChargeDescriptor object.- Returns:
- The parameters value
- See Also:
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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- Returns:
- An array of descriptor names, equal in length to the number of descriptor calculated..
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calculate
The method calculates the bond-pi Partial charge of a given bond It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.- Parameters:
ac
- AtomContainerbond
- AIBond
for which this descriptor should be calculated- Returns:
- return the sigma electronegativity
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getParameterNames
Gets the parameterNames attribute of the BondPartialPiChargeDescriptor object.- Returns:
- The parameterNames value
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getParameterType
Gets the parameterType attribute of the BondPartialPiChargeDescriptor object.- Parameters:
name
- Description of the Parameter- Returns:
- An Object of class equal to that of the parameter being requested
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initialise
Default implementation of initialise allows optional override.- Specified by:
initialise
in interfaceIDescriptor
- Parameters:
builder
- chem object build
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