chemaxon.descriptors
Class ShapeGenerator

java.lang.Object
  chemaxon.descriptors.MDGenerator
      chemaxon.descriptors.ShapeGenerator

public class ShapeGenerator
extends MDGenerator

Author:

adrian

Field Summary

Fields inherited from class chemaxon.descriptors.MDGenerator

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

Constructor Summary

ShapeGenerator()

Method Summary

java.lang.String[]	generate(Molecule m, MolecularDescriptor d) Generates the molecular descriptor for the given molecule.
void	setColoring(AlignmentProperties.ColoringScheme c)
void	setFlexible(boolean flexible)
void	setFlexibleRingRotatableBondCount(int bonds)
void	setFlexibleRingSize(int size)
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()

Method Detail

setFlexible

public void setFlexible(boolean flexible)

setFlexibleRingSize

public void setFlexibleRingSize(int size)

setFlexibleRingRotatableBondCount

public void setFlexibleRingRotatableBondCount(int bonds)

setColoring

public void setColoring(AlignmentProperties.ColoringScheme c)

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