chemaxon.descriptors

Class RFGenerator

java.lang.Object

chemaxon.descriptors.MDGenerator

chemaxon.descriptors.RFGenerator

@PublicAPI
public class RFGenerator
extends MDGenerator

Generator class for the ReactionFingerprint descriptor.

Since:

JChem 3.2

Version:

5.5 03/05/2011

Author:

Zsolt Mohacsi

Field Summary

Fields inherited from class chemaxon.descriptors.MDGenerator

createStatistics, density, freqCount, maxNonEmptyId, maxNonEmptyPercent, minNonEmptyId, minNonEmptyPercent, molCount, sumNonEmptyPercent

Constructor Summary

Constructors

Constructor and Description
RFGenerator()

Method Summary

Modifier and Type	Method and Description
protected int	calcFreqCount(MolecularDescriptor d) Updates statistics gathered on fingerprints generated and get the number of non-zero cells.
java.lang.String[]	generate(Molecule m, MolecularDescriptor d) Generates the reaction fingerprint for the given reaction molecule object.

Methods inherited from class chemaxon.descriptors.MDGenerator

getAverageNonZeroRatio, getBrightestMolId, getDarkestMolId, getDensityCounts, getFrequencyCounts, getMaximumBitRatio, getMinimumBitRatio, getMoleculeCount, setCreateStatistics, updateStatistics

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

RFGenerator

public RFGenerator()

Method Detail

generate

public java.lang.String[] generate(Molecule m,
                                   MolecularDescriptor d)
                            throws MDGeneratorException

Generates the reaction fingerprint for the given reaction molecule object.

Specified by:

generate in class MDGenerator

Parameters:

m - reaction (molecule) for which the fingerprint is created

d - the reaction fingerprint generated

Returns:

names of tags (properties) set (added) during fingerprint generation

Throws:

MDGeneratorException - in the case of any failures to generate the descriptor

calcFreqCount

protected int calcFreqCount(MolecularDescriptor d)

Updates statistics gathered on fingerprints generated and get the number of non-zero cells.

Overrides:

calcFreqCount in class MDGenerator

Parameters:

d - newly generated MolecularDescriptor

Returns:

brightness of the fingerprint