com.chemaxon.clustering.common

Class MolInputImpl<D extends Descriptor>

java.lang.Object

com.chemaxon.clustering.common.MolInputImpl<D>

Type Parameters:

D - Represented descriptor type

All Implemented Interfaces:

DissimilarityInput, MolInput

@Beta
public class MolInputImpl<D extends Descriptor>
extends Object
implements MolInput

Implementation using plain Descriptors API.

Constructor Summary

Constructors

Constructor and Description
MolInputImpl(List<? extends Molecule> mols, DescriptorGenerator<D> gen, DescriptorComparator<D> comp) Construct over Molecules.

Method Summary

Modifier and Type	Method and Description
double	dissimilarity(int targetIndex, int queryIndex) Dissimilarity/distance between an ordered pair of input items.
MetricMetadata	getMetricMetadata() Metadata about the underlying metric.
Molecule	getMolecule(int index) Retrieve a structure.
int	size() Item count to be considered.

Methods inherited from class java.lang.Object

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

Constructor Detail

MolInputImpl

public MolInputImpl(List<? extends Molecule> mols,
                    DescriptorGenerator<D> gen,
                    DescriptorComparator<D> comp)

Construct over Molecules.

Parameters:

mols - Molecules to represent

gen - Descriptor generator

comp - Associated comparator

Method Detail

size

public int size()

Description copied from interface: DissimilarityInput

Item count to be considered.

Specified by:

size in interface DissimilarityInput

Returns:

Item count

dissimilarity

public double dissimilarity(int targetIndex,
                            int queryIndex)

Description copied from interface: DissimilarityInput

Dissimilarity/distance between an ordered pair of input items.

Please note that the represented input is not necessarily a metric space; only the satisfactions of criteria described by the results of DissimilarityInput.getMetricMetadata() is guaranteed.

Note that parameter naming discriminates query and target indexes to be consistent with the usage of non symmetric underlying comparison metrics.

Specified by:

dissimilarity in interface DissimilarityInput

Parameters:

targetIndex - Index of first item to be compared

queryIndex - Index of second item to be compared

Returns:

Dissimilarity of the two compared items

getMetricMetadata

public MetricMetadata getMetricMetadata()

Description copied from interface: DissimilarityInput

Metadata about the underlying metric.

Specified by:

getMetricMetadata in interface DissimilarityInput

Returns:

Metadata of the comparison of dissimilarity calculations

getMolecule

public Molecule getMolecule(int index)

Retrieve a structure.

Specified by:

getMolecule in interface MolInput

Parameters:

index - Structure index

Returns:

Represented structure