@PublicAPI public class RFGenerator extends MDGenerator
ReactionFingerprint
descriptor.createStatistics, density, freqCount, maxNonEmptyId, maxNonEmptyPercent, minNonEmptyId, minNonEmptyPercent, molCount, sumNonEmptyPercent
Constructor and Description |
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RFGenerator() |
Modifier and Type | Method and Description |
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protected int |
calcFreqCount(MolecularDescriptor d)
Updates statistics gathered on fingerprints generated and get the
number of non-zero cells.
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java.lang.String[] |
generate(Molecule m,
MolecularDescriptor d)
Generates the reaction fingerprint for the given reaction molecule object.
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getAverageNonZeroRatio, getBrightestMolId, getDarkestMolId, getDensityCounts, getFrequencyCounts, getMaximumBitRatio, getMinimumBitRatio, getMoleculeCount, setCreateStatistics, updateStatistics
public java.lang.String[] generate(Molecule m, MolecularDescriptor d) throws MDGeneratorException
generate
in class MDGenerator
m
- reaction (molecule) for which the fingerprint is createdd
- the reaction fingerprint generatedMDGeneratorException
- in the case of any failures to generate
the descriptorprotected int calcFreqCount(MolecularDescriptor d)
calcFreqCount
in class MDGenerator
d
- newly generated MolecularDescriptor