@PublicAPI @Beta public class ShapeGenerator extends MDGenerator
createStatistics, density, freqCount, maxNonEmptyId, maxNonEmptyPercent, minNonEmptyId, minNonEmptyPercent, molCount, sumNonEmptyPercent
Constructor and Description |
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ShapeGenerator(AlignmentProperties.ColoringScheme scheme) |
Modifier and Type | Method and Description |
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java.lang.String[] |
generate(Molecule m,
MolecularDescriptor d)
Generates the molecular descriptor for the given molecule.
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protected void |
updateStatistics(MolecularDescriptor d)
Updates statistics gathered on fingerprints generated.
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calcFreqCount, getAverageNonZeroRatio, getBrightestMolId, getDarkestMolId, getDensityCounts, getFrequencyCounts, getMaximumBitRatio, getMinimumBitRatio, getMoleculeCount, setCreateStatistics
public ShapeGenerator(AlignmentProperties.ColoringScheme scheme)
public java.lang.String[] generate(Molecule m, MolecularDescriptor d) throws MDGeneratorException
MDGenerator
generate
in class MDGenerator
m
- molecule for which the descriptor is createdd
- the generated descriptorMDGeneratorException
- in the case of any failures to generate
the descriptorprotected void updateStatistics(MolecularDescriptor d)
MDGenerator
updateStatistics
in class MDGenerator
d
- newly generated MolecularDescriptor