com.chemaxon.overlap.cli.util

Interface DescriptorsWithMols<T extends Serializable>

Type Parameters:

T - Unguarded descriptor form.

All Superinterfaces:

Serializable

All Known Implementing Classes:

DescriptorsWithMolsImpl

public interface DescriptorsWithMols<T extends Serializable>
extends Serializable

Represents unguarded descriptors with associated molecules, IDs and optional properties. This abstraction is typically used by calculateOverlap to store matching molecule/id/property/descriptor data.

Method Summary

Modifier and Type	Method and Description
OverlapAnalysisContext<?,T>	getContext() Get represented OverlapAnalysisContext.
UnguardedPagedOverlap<T>	getDescriptors() Represented descriptors.
MasterStringStorage	getIds() Represented IDs.
IndexProjector	getIndexProjector() Get represented index projector.
MasterMoleculeStorage	getMolecules() Represented molecules.
Map<String,MolProp<?>>	getProperties() Additional stored property containers.
default MolProp<?>	getProperty(String propName) Get additional property container.
default ImmutableList<T>	getUnguardedsAsFlatList() Get unguarded descriptors in a flat List.
default long	size() Get represented descriptor count.
default String	toMultilineString() Print details to a multiline String.
DescriptorsWithMols<T>	withAdditionalProperties(Map<String,MolProp> props) Represent additional properties.
DescriptorsWithMols<T>	withMetric(String metricOrNull) Use specified metric.

Method Detail

getIds

MasterStringStorage getIds()

Represented IDs. Storage is always returned, however some of the stored IDs might be missing.

Returns:

represented IDs.

getMolecules

MasterMoleculeStorage getMolecules()

Represented molecules.

Returns:

Represented Molecules.

getDescriptors

UnguardedPagedOverlap<T> getDescriptors()

Represented descriptors.

Returns:

represented descriptors

getProperties

Map<String,MolProp<?>> getProperties()

Additional stored property containers.

Returns:

Map of property name to property containers.

getProperty

default MolProp<?> getProperty(String propName)

Get additional property container. Delegates method Map.get(java.lang.Object) of the properies mapping returned by getProperties().

Parameters:

propName - Property name

Returns:

Associated property container

getUnguardedsAsFlatList

default ImmutableList<T> getUnguardedsAsFlatList()

Get unguarded descriptors in a flat List.

Returns:

Unguarded descriptors

getIndexProjector

IndexProjector getIndexProjector()

Get represented index projector.

Returns:

Index projector

size

default long size()

Get represented descriptor count.

Returns:

Represented descriptor count

getContext

OverlapAnalysisContext<?,T> getContext()

Get represented OverlapAnalysisContext.

Returns:

represented context

withMetric

DescriptorsWithMols<T> withMetric(String metricOrNull)

Use specified metric.

Parameters:

metricOrNull - Metric to use or null to use default

Returns:

An instance exposing the specified metric

withAdditionalProperties

DescriptorsWithMols<T> withAdditionalProperties(Map<String,MolProp> props)

Represent additional properties.

Parameters:

props - Mapping of unique names to property containers

Returns:

An instance exposing the specified properties

toMultilineString

default String toMultilineString()

Print details to a multiline String.

Returns:

Multiline String representation