Class PartialTChargeMMFF94Descriptor
java.lang.Object
org.openscience.cdk.qsar.AbstractAtomicDescriptor
org.openscience.cdk.qsar.descriptors.atomic.PartialTChargeMMFF94Descriptor
- All Implemented Interfaces:
IAtomicDescriptor
,IDescriptor
The calculation of total partial charges of an heavy atom is based on MMFF94
model.
Name | Default | Description |
no parameters |
- Author:
- Miguel Rojas
- See Also:
- This class is affected by these bug(s):
- 1628461
- Dictionary pointer(s):
- partialTChargeMMFF94 in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:partialTChargeMMFF94]
- Source code:
- main
- Belongs to CDK module:
- qsaratomic
- Created on:
- 2006-04-11
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Constructor Summary
ConstructorsConstructorDescriptionConstructor for the PartialTChargeMMFF94Descriptor object -
Method Summary
Modifier and TypeMethodDescriptioncalculate
(IAtom atom, IAtomContainer org) The method returns partial charges assigned to an heavy atom through MMFF94 method.String[]
Returns an array of names for each descriptor value calculated.String[]
Gets the parameterNames attribute of the PartialTChargeMMFF94Descriptor objectObject[]
Gets the parameters attribute of the PartialTChargeMMFF94Descriptor objectgetParameterType
(String name) Gets the parameterType attribute of the PartialTChargeMMFF94Descriptor objectGets the specification attribute of the PartialTChargeMMFF94Descriptor objectvoid
initialise
(IChemObjectBuilder builder) Default implementation of initialise allows optional override.void
setParameters
(Object[] params) This descriptor does not have any parameter to be set.Methods inherited from class org.openscience.cdk.qsar.AbstractAtomicDescriptor
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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PartialTChargeMMFF94Descriptor
public PartialTChargeMMFF94Descriptor()Constructor for the PartialTChargeMMFF94Descriptor object
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Method Details
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getSpecification
Gets the specification attribute of the PartialTChargeMMFF94Descriptor object- Returns:
- The specification value
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setParameters
This descriptor does not have any parameter to be set.- 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 PartialTChargeMMFF94Descriptor 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 returns partial charges assigned to an heavy atom through MMFF94 method. It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.- Parameters:
atom
- The IAtom for which the DescriptorValue is requestedorg
- AtomContainer- Returns:
- partial charge of parameter atom
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getParameterNames
Gets the parameterNames attribute of the PartialTChargeMMFF94Descriptor object- Returns:
- The parameterNames value
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getParameterType
Gets the parameterType attribute of the PartialTChargeMMFF94Descriptor object- Parameters:
name
- Description of the Parameter- Returns:
- The parameterType value
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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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