Interface ISubstanceDescriptor
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- All Superinterfaces:
IDescriptor
- All Known Implementing Classes:
OxygenAtomCountDescriptor
public interface ISubstanceDescriptor extends IDescriptor
Classes that implement this interface are QSAR substance calculators.- Source code:
- main
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Method Summary
All Methods Instance Methods Abstract Methods Modifier and Type Method Description DescriptorValue
calculate(ISubstance substance)
Calculates the descriptor value for the givenISubstance
.IDescriptorResult
getDescriptorResultType()
Returns the specific type of the DescriptorResult object.-
Methods inherited from interface org.openscience.cdk.qsar.IDescriptor
getDescriptorNames, getParameterNames, getParameters, getParameterType, getSpecification, initialise, setParameters
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Method Detail
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calculate
DescriptorValue calculate(ISubstance substance)
Calculates the descriptor value for the givenISubstance
.- Parameters:
substance
- AnISubstance
for which this descriptor should be calculated- Returns:
- An object of
DescriptorValue
that contain the calculated value as well as specification details
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getDescriptorResultType
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.Additionally, the length indicated by the result type must match the actual length of a descriptor calculated with the current parameters. Typically, the length of array result types vary with the values of the parameters. See
IDescriptor
for more details.- 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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