com.chemaxon.descriptors.common

Interface DescriptorComparator<D extends Descriptor>

Type Parameters:

D - Type of compared descriptors

All Superinterfaces:

Guarded, Serializable

All Known Subinterfaces:

CfpComparator, EcfpComparator, MaccsComparator, PfComparator, ShapeComparator<T>

All Known Implementing Classes:

AbstractShapeComparator, BinaryVectorDescriptorComparator, DRShapeHistogramComparator, DRShapeIntersectionComparator, DRShapeTanimotoComparator, FloatVectorDescriptorComparator, PfComparatorImpl, ShapeIntersectionComparator, ShapeTanimotoComparator

@Beta
 @PublicAPI
public interface DescriptorComparator<D extends Descriptor>
extends Serializable, Guarded

Common functionality for descriptor comparison.

Please note that descriptor comparison is done on the bare descriptor level.

Please note that this interface is marked with Beta annotation, so it can be subject of incompatible changes or removal in later releases.

Nested Class Summary

Nested classes/interfaces inherited from interface com.chemaxon.descriptors.common.Guarded

Guarded.EnsureThat, Guarded.New

Method Summary

Modifier and Type	Method and Description
double	calculateDissimilarity(byte[] target, byte[] query) Compare two descriptors in serialized form.
double	calculateDissimilarity(D target, D query) Compare two descriptors.
double	calculateSimilarity(byte[] target, byte[] query) Compare two descriptors in serialized form.
double	calculateSimilarity(D target, D query) Compare two descriptors.
ComparisonResult	compare(byte[] target, byte[] query) Compare two descriptors in serialized form.
ComparisonResult	compare(D target, D query) Compare two descriptors.
Optional<Double>	getLowerBound() Get lower bound for the similarity/dissimilarity values if such one can be determined.
MetricMetadata	getMetricMetadata() Metadata about this metric.
Optional<Double>	getUpperBound() Get upper bound for the similarity/dissimilarity values if such one can be determined.
UnguardedContext<D,?>	unguardedContext() Associated unguarded context.

Methods inherited from interface com.chemaxon.descriptors.common.Guarded

getGuardObject

Method Detail

compare

ComparisonResult compare(D target,
                         D query)

Compare two descriptors.

Please note that some implementation might return a result object containing additional data related to the compariosn results.

Parameters:

target - Target descriptor

query - Query descriptor

Returns:

Comparison result wrapper

compare

ComparisonResult compare(byte[] target,
                         byte[] query)

Compare two descriptors in serialized form.

Please note that some implementation might return a result object containing additional data related to the compariosn results. This method's functionality is equivalent to comparing (with compare(com.chemaxon.descriptors.common.Descriptor, com.chemaxon.descriptors.common.Descriptor)) deserialized (by DescriptorSerializer.fromByteArray(byte[])) descriptors.

Parameters:

target - Target descriptor in its serialized form

query - Query descriptor in its serialized form

Returns:

Comparison result wrapper

calculateSimilarity

double calculateSimilarity(D target,
                           D query)

Compare two descriptors.

Please note that this convenience method wraps ComparisonResult.getSimilarity() of comparison result constructed by compare(com.chemaxon.descriptors.common.Descriptor, com.chemaxon.descriptors.common.Descriptor)

Parameters:

target - Target descriptor

query - Query descriptor

Returns:

Similarity result

calculateDissimilarity

double calculateDissimilarity(D target,
                              D query)

Compare two descriptors.

Please note that this convenience method wraps ComparisonResult.getDissimilarity() of comparison result constructed by compare(com.chemaxon.descriptors.common.Descriptor, com.chemaxon.descriptors.common.Descriptor)

Parameters:

target - Target descriptor

query - Query descriptor

Returns:

Dissimilarity result

calculateSimilarity

double calculateSimilarity(byte[] target,
                           byte[] query)

Compare two descriptors in serialized form.

Parameters:

target - Target descriptor in its serialized form

query - Query descriptor in its serialized form

Returns:

Similarity result

calculateDissimilarity

double calculateDissimilarity(byte[] target,
                              byte[] query)

Compare two descriptors in serialized form.

Parameters:

target - Target descriptor in its serialized form

query - Query descriptor in its serialized form

Returns:

Dissimilarity result

getLowerBound

Optional<Double> getLowerBound()

Get lower bound for the similarity/dissimilarity values if such one can be determined.

Returns:

Lower bond if exists; otherwise absent

getUpperBound

Optional<Double> getUpperBound()

Get upper bound for the similarity/dissimilarity values if such one can be determined.

Returns:

Upper bond if exists; otherwise absent

getMetricMetadata

MetricMetadata getMetricMetadata()

Metadata about this metric.

It is guaranteed that the actual instance returned can be used as a parameter of the appropriate comparator getter method of the associated DescriptorGenerator

Returns:

Metadata of the comparison

unguardedContext

UnguardedContext<D,?> unguardedContext()

Associated unguarded context.

Returns:

unguarded context