RDKit::AtomPair::AtomPairArguments Class Reference

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

#include <AtomPairGenerator.h>

Inheritance diagram for RDKit::AtomPair::AtomPairArguments:

Public Member Functions
std::string	infoString () const override
	method that returns information string about the fingerprint specific argument set and the arguments themselves
	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
Public Member Functions inherited from RDKit::FingerprintArguments
	FingerprintArguments (bool countSimulation, const std::vector< std::uint32_t > countBounds, std::uint32_t fpSize, std::uint32_t numBitsPerFeature=1, bool includeChirality=false)
std::string	commonArgumentsString () const
	method that returns information string about common fingerprinting arguments' values
virtual	~FingerprintArguments ()

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

Detailed Description

class that holds atom-pair fingerprint specific arguments

Definition at line 50 of file AtomPairGenerator.h.

Constructor & Destructor Documentation

AtomPairArguments()

RDKit::AtomPair::AtomPairArguments::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

infoString()

std::string RDKit::AtomPair::AtomPairArguments::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.

Member Data Documentation

d_maxDistance

unsigned int RDKit::AtomPair::AtomPairArguments::d_maxDistance

Definition at line 55 of file AtomPairGenerator.h.

d_minDistance

unsigned int RDKit::AtomPair::AtomPairArguments::d_minDistance

Definition at line 54 of file AtomPairGenerator.h.

df_use2D

bool RDKit::AtomPair::AtomPairArguments::df_use2D

Definition at line 53 of file AtomPairGenerator.h.

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

• AtomPairGenerator.h