Package com.chemaxon.descriptors.fingerprints.ecfp

Class EcfpParameters

java.lang.Object

com.chemaxon.descriptors.fingerprints.ecfp.EcfpParameters

All Implemented Interfaces:

DescriptorParameters, Serializable

@Beta
@PublicAPI
public class EcfpParameters
extends Object
implements DescriptorParameters

ECFP parameters class.

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

See Also:

• Serialized Form

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	EcfpParameters.Builder	Builder class for the immutable parameter object.
static interface	EcfpParameters.ConstructEcfpGenerator	Interface representing ECFP generator constructor.

Field Summary

Fields

Modifier and Type	Field	Description
static final EcfpAtomTypizers	DEFAULT_ECFP_ATOMTYPIZER	Default ECFP atom typizer to use.
static final int	DEFAULT_ECFP_DIAMETER	Default diameter to use.
static final int	DEFAULT_ECFP_LENGTH	Default length (bit count) for ECFP - folded binary fingerprint representation.

Constructor Summary

Constructors

Constructor	Description
EcfpParameters()	Constructor using the default settings.

Method Summary

Modifier and Type	Method	Description
static EcfpParameters.Builder	createNewBuilder()	Construct a builder for this parameter class, initialized to default.
EcfpAtomTypizers	getAtomTypizer()	Atom typizer to use.
EcfpGenerator	getDescriptorGenerator()	Return the represented descriptor generator.
int	getDiameter()	The maximum diameter of the circular neighborhoods.
Optional<String>	getIdentifierConfigurationXml()	Identifier configuration for {@link
int	getLength()	Returns represented fingerprint length (bit count) setting.
String	toString()

Methods inherited from class java.lang.Object

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

Field Details

DEFAULT_ECFP_DIAMETER

public static final int DEFAULT_ECFP_DIAMETER

Default diameter to use.

See Also:

• Constant Field Values

DEFAULT_ECFP_LENGTH

public static final int DEFAULT_ECFP_LENGTH

Default length (bit count) for ECFP - folded binary fingerprint representation.

See Also:

• Constant Field Values

DEFAULT_ECFP_ATOMTYPIZER

public static final EcfpAtomTypizers DEFAULT_ECFP_ATOMTYPIZER

Default ECFP atom typizer to use.

Constructor Details

EcfpParameters

public EcfpParameters()

Constructor using the default settings.

Method Details

getDescriptorGenerator

public EcfpGenerator getDescriptorGenerator()

Description copied from interface: DescriptorParameters

Return the represented descriptor generator.

Please note that certain descriptors might provide multiple DescriptorGenerator implementations for different descriptor representations. (Consider structure based fingerprints feature list/feature counts/folded finite binary vector representations.) Such different descriptor generators might be exposed through their parameters object as multiple factory methods.

Specified by:

getDescriptorGenerator in interface DescriptorParameters

Returns:

Associated generator

createNewBuilder

public static EcfpParameters.Builder createNewBuilder()

Construct a builder for this parameter class, initialized to default.

Returns:

Builder initialized to default settings

toString

public String toString()

Overrides:

toString in class Object

getDiameter

public int getDiameter()

The maximum diameter of the circular neighborhoods.

Returns:

Diameter considered

getLength

public int getLength()

Returns represented fingerprint length (bit count) setting.

Returns:

Fingerprint length

getAtomTypizer

public EcfpAtomTypizers getAtomTypizer()

Atom typizer to use.

Returns:

Atom typizer to use

getIdentifierConfigurationXml

public Optional<String> getIdentifierConfigurationXml()

Identifier configuration for {@link