Package chemaxon.descriptors
Class BCUTGenerator
java.lang.Object
chemaxon.descriptors.MDGenerator
chemaxon.descriptors.BCUTGenerator
Descriptor generator class for the
BCUT
descriptor.- Since:
- JChem 2.3
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Field Summary
Fields inherited from class chemaxon.descriptors.MDGenerator
createStatistics, density, freqCount, maxNonEmptyId, maxNonEmptyPercent, minNonEmptyId, minNonEmptyPercent, molCount, sumNonEmptyPercent
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Constructor Summary
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Method Summary
Modifier and TypeMethodDescriptionString[]
Generates the BCUT descriptors for the given molecule.Methods inherited from class chemaxon.descriptors.MDGenerator
calcFreqCount, getAverageNonZeroRatio, getBrightestMolId, getDarkestMolId, getDensityCounts, getFrequencyCounts, getMaximumBitRatio, getMinimumBitRatio, getMoleculeCount, setCreateStatistics, updateStatistics
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Constructor Details
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BCUTGenerator
public BCUTGenerator()Creates and initializes aBCUT
descriptor generator object. One such object can be re-used to generate multiple descriptors consecutively, there is no need to create oneBCUTGenerator
instance for eachMolecule
object.
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Method Details
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generate
Generates the BCUT descriptors for the given molecule. New instance of theBCUT
object is not allocated, theMolecularDescriptor
provided as a parameter is updated (thus it has to be allocated and initialized by the client of this class).- Specified by:
generate
in classMDGenerator
- Parameters:
m
- molecule for which the BCUT descriptor is createdd
- the BCUT descriptor generated- Returns:
- always null in the case of
BCUT
- Throws:
MDGeneratorException
- in the case of any failures to generate the descriptor
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