RDKit::AtomPair::AtomPairArguments< OutputType > Class Template Reference

class that holds atom-pair fingerprint specific arguments More...

#include <AtomPairGenerator.h>

Inheritance diagram for RDKit::AtomPair::AtomPairArguments< OutputType >:

Public Member Functions
OutputType	getResultSize () const override
	Returns the size of the fingerprint based on arguments. More...
std::string	infoString () const override
	method that returns information string about the fingerprint specific argument set and the arguments themselves More...
	AtomPairArguments (const bool countSimulation=true, const bool includeChirality=false, const bool use2D=true, const unsigned int minDistance=1, const unsigned int maxDistance=(maxPathLen - 1), const std::vector< std::uint32_t > countBounds={1, 2, 4, 8}, const std::uint32_t fpSize=2048)
	construct a new AtomPairArguments object More...
Public Member Functions inherited from RDKit::FingerprintArguments< OutputType >
	FingerprintArguments (bool countSimulation, const std::vector< std::uint32_t > countBounds, std::uint32_t fpSize, std::uint32_t numBitsPerFeature=1)
virtual OutputType	getResultSize () const =0
	Returns the size of the fingerprint based on arguments. More...
virtual std::string	infoString () const =0
	method that returns information string about the fingerprint specific argument set and the arguments themselves More...
std::string	commonArgumentsString () const
	method that returns information string about common fingerprinting arguments' values More...
virtual	~FingerprintArguments ()

Public Attributes
const bool	df_includeChirality
const bool	df_use2D
const unsigned int	d_minDistance
const unsigned int	d_maxDistance
Public Attributes inherited from RDKit::FingerprintArguments< OutputType >
const bool	d_countSimulation
const std::vector< std::uint32_t >	d_countBounds
const std::uint32_t	d_fpSize
const std::uint32_t	d_numBitsPerFeature

Detailed Description

template<typename OutputType>
class RDKit::AtomPair::AtomPairArguments< OutputType >

class that holds atom-pair fingerprint specific arguments

Definition at line 51 of file AtomPairGenerator.h.

Constructor & Destructor Documentation

AtomPairArguments()

template<typename OutputType >

RDKit::AtomPair::AtomPairArguments< OutputType >::AtomPairArguments	(	const bool	countSimulation = true,
		const bool	includeChirality = false,
		const bool	use2D = true,
		const unsigned int	minDistance = 1,
		const unsigned int	maxDistance = (maxPathLen - 1),
		const std::vector< std::uint32_t >	countBounds = {1, 2, 4, 8},
		const std::uint32_t	fpSize = 2048
	)

construct a new AtomPairArguments object

Parameters

countSimulation	if set, use count simulation while generating the fingerprint
includeChirality	if set, chirality will be used in the atom invariants, this is ignored if atomInvariantsGenerator is present for the /c FingerprintGenerator that uses this
use2D	if set, the 2D (topological) distance matrix will be used
minDistance	minimum distance between atoms to be considered in a pair, default is 1 bond
maxDistance	maximum distance between atoms to be considered in a pair, default is maxPathLen-1 bonds
countBounds	boundaries for count simulation, corresponding bit will be set if the count is higher than the number provided for that spot
fpSize	size of the generated fingerprint, does not affect the sparse versions

Member Function Documentation

getResultSize()

template<typename OutputType >

OutputType RDKit::AtomPair::AtomPairArguments< OutputType >::getResultSize ( ) const

overridevirtual

Returns the size of the fingerprint based on arguments.

Returns

OutputType size of the fingerprint

Implements RDKit::FingerprintArguments< OutputType >.

infoString()

template<typename OutputType >

std::string RDKit::AtomPair::AtomPairArguments< OutputType >::infoString ( ) const

overridevirtual

method that returns information string about the fingerprint specific argument set and the arguments themselves

Returns

std::string information string

Implements RDKit::FingerprintArguments< OutputType >.

Member Data Documentation

d_maxDistance

template<typename OutputType >

const unsigned int RDKit::AtomPair::AtomPairArguments< OutputType >::d_maxDistance

Definition at line 57 of file AtomPairGenerator.h.

d_minDistance

template<typename OutputType >

const unsigned int RDKit::AtomPair::AtomPairArguments< OutputType >::d_minDistance

Definition at line 56 of file AtomPairGenerator.h.

df_includeChirality

template<typename OutputType >

const bool RDKit::AtomPair::AtomPairArguments< OutputType >::df_includeChirality

Definition at line 54 of file AtomPairGenerator.h.

df_use2D

template<typename OutputType >

const bool RDKit::AtomPair::AtomPairArguments< OutputType >::df_use2D

Definition at line 55 of file AtomPairGenerator.h.

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The documentation for this class was generated from the following file:

• AtomPairGenerator.h