Package com.chemaxon.descriptors.fingerprints.cfp

Class CfpParameters

java.lang.Object

com.chemaxon.descriptors.fingerprints.cfp.CfpParameters

All Implemented Interfaces:

DescriptorParameters, Serializable

@Beta
@PublicAPI
public class CfpParameters
extends Object
implements DescriptorParameters

CFP 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	CfpParameters.Builder	Builder class for the immutable parameter object.
static interface	CfpParameters.ConstructCfpGenerator	Interface representing CFP generator constructor.

Field Summary

Fields

Modifier and Type	Field	Description
static int	DEFAULT_BITS_TO_SET_FOR_PATTERNS	The number of bits used to code each pattern in the hashed binary vector representation.
static int	DEFAULT_CFP_LENGTH	Default length (bit count) for CFP - folded binary fingerprint representation.
static int	DEFAULT_CFP_MAX_PATTERN_LENGTH	The maximum length of consecutive bonds in the linear paths that are considered during the fragmentation of the molecule.
static boolean	DEFAULT_CONSIDER_RINGS	Default ring settings.

Constructor Summary

Constructors

Constructor	Description
CfpParameters()	Constructor using the default settings.

Method Summary

Modifier and Type	Method	Description
static CfpParameters.Builder	createNewBuilder()	Construct a builder for this parameter class, initialized to default.
int	getBitsPerPattern()	Bits set for each pattern.
int	getBondCount()	Max pattern length considered (bond count).
CfpGenerator	getDescriptorGenerator()	Return the represented descriptor generator.
int	getLength()	Returns represented fingerprint length (bit count) setting.
boolean	getRings()	Return rings settings.
String	toString()

Methods inherited from class java.lang.Object

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

Field Detail

DEFAULT_CFP_MAX_PATTERN_LENGTH

public static final int DEFAULT_CFP_MAX_PATTERN_LENGTH

The maximum length of consecutive bonds in the linear paths that are considered during the fragmentation of the molecule.

The length of cyclic patterns is limited to a fixed ring size.

See Also:

Constant Field Values

DEFAULT_BITS_TO_SET_FOR_PATTERNS

public static final int DEFAULT_BITS_TO_SET_FOR_PATTERNS

The number of bits used to code each pattern in the hashed binary vector representation.

See Also:

Constant Field Values

DEFAULT_CFP_LENGTH

public static final int DEFAULT_CFP_LENGTH

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

See Also:

Constant Field Values

DEFAULT_CONSIDER_RINGS

public static final boolean DEFAULT_CONSIDER_RINGS

Default ring settings.

See Also:

Constant Field Values

Constructor Detail

CfpParameters

public CfpParameters()

Constructor using the default settings.

Method Detail

getDescriptorGenerator

public CfpGenerator 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 CfpParameters.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

getBondCount

public int getBondCount()

Max pattern length considered (bond count).

Returns:

Max pattern length considered (bond count).

getBitsPerPattern

public int getBitsPerPattern()

Bits set for each pattern.

Returns:

Bits set for each pattern.

getLength

public int getLength()

Returns represented fingerprint length (bit count) setting.

Returns:

Fingerprint length

getRings

public boolean getRings()

Return rings settings.

Returns:

Rings settings