Package chemaxon.descriptors
Class ShapeGenerator
- java.lang.Object
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- chemaxon.descriptors.MDGenerator
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- chemaxon.descriptors.ShapeGenerator
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@PublicAPI @Beta public class ShapeGenerator extends MDGenerator
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Field Summary
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Fields inherited from class chemaxon.descriptors.MDGenerator
createStatistics, density, freqCount, maxNonEmptyId, maxNonEmptyPercent, minNonEmptyId, minNonEmptyPercent, molCount, sumNonEmptyPercent
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Constructor Summary
Constructors Constructor Description ShapeGenerator(AlignmentProperties.ColoringScheme scheme)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description String[]
generate(Molecule m, MolecularDescriptor d)
Generates the molecular descriptor for the given molecule.protected void
updateStatistics(MolecularDescriptor d)
Updates statistics gathered on fingerprints generated.-
Methods inherited from class chemaxon.descriptors.MDGenerator
calcFreqCount, getAverageNonZeroRatio, getBrightestMolId, getDarkestMolId, getDensityCounts, getFrequencyCounts, getMaximumBitRatio, getMinimumBitRatio, getMoleculeCount, setCreateStatistics
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Constructor Detail
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ShapeGenerator
public ShapeGenerator(AlignmentProperties.ColoringScheme scheme)
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Method Detail
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generate
public String[] generate(Molecule m, MolecularDescriptor d) throws MDGeneratorException
Description copied from class:MDGenerator
Generates the molecular descriptor for the given molecule. The MolecularDescriptor provided 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 descriptor is createdd
- the generated descriptor- Returns:
- names of tags (properties) added
- Throws:
MDGeneratorException
- in the case of any failures to generate the descriptor
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updateStatistics
protected void updateStatistics(MolecularDescriptor d)
Description copied from class:MDGenerator
Updates statistics gathered on fingerprints generated.- Overrides:
updateStatistics
in classMDGenerator
- Parameters:
d
- newly generatedMolecularDescriptor
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