chemaxon.descriptors

Class ShapeGenerator

java.lang.Object

chemaxon.descriptors.MDGenerator

chemaxon.descriptors.ShapeGenerator

@PublicAPI
 @Beta
public class ShapeGenerator
extends MDGenerator

Author:

Adrian Kalaszi

Field Summary

Fields inherited from class chemaxon.descriptors.MDGenerator

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

Constructor Summary

Constructors

Constructor and Description
ShapeGenerator(AlignmentProperties.ColoringScheme scheme)

Method Summary

Modifier and Type	Method and Description
java.lang.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

Methods inherited from class java.lang.Object

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

Constructor Detail

ShapeGenerator

public ShapeGenerator(AlignmentProperties.ColoringScheme scheme)

Method Detail

generate

public java.lang.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 class MDGenerator

Parameters:

m - molecule for which the descriptor is created

d - the generated descriptor

Returns:

names of tags (properties) added

Throws:

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

updateStatistics

protected void updateStatistics(MolecularDescriptor d)

Description copied from class: MDGenerator

Updates statistics gathered on fingerprints generated.

Overrides:

updateStatistics in class MDGenerator

Parameters:

d - newly generated MolecularDescriptor