RDKit
Open-source cheminformatics and machine learning.
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RDKit::AtomPair::AtomPairArguments Class Reference

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

#include <AtomPairGenerator.h>

Inheritance diagram for RDKit::AtomPair::AtomPairArguments:
RDKit::FingerprintArguments

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 ()
 
 FingerprintArguments ()=default
 

Public Attributes

bool df_use2D = true
 
unsigned int d_minDistance = 1
 
unsigned int d_maxDistance = maxPathLen - 1
 
- Public Attributes inherited from RDKit::FingerprintArguments
bool df_countSimulation = false
 
bool df_includeChirality = false
 
std::vector< std::uint32_t > d_countBounds
 
std::uint32_t d_fpSize = 2048
 
std::uint32_t d_numBitsPerFeature = 1
 

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
countSimulationif set, use count simulation while generating the fingerprint
includeChiralityif set, chirality will be used in the atom invariants, this is ignored if atomInvariantsGenerator is present for the /c FingerprintGenerator that uses this
use2Dif set, the 2D (topological) distance matrix will be used
minDistanceminimum distance between atoms to be considered in a pair, default is 1 bond
maxDistancemaximum distance between atoms to be considered in a pair, default is maxPathLen-1 bonds
countBoundsboundaries for count simulation, corresponding bit will be set if the count is higher than the number provided for that spot
fpSizesize 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 = maxPathLen - 1

Definition at line 55 of file AtomPairGenerator.h.

◆ d_minDistance

unsigned int RDKit::AtomPair::AtomPairArguments::d_minDistance = 1

Definition at line 54 of file AtomPairGenerator.h.

◆ df_use2D

bool RDKit::AtomPair::AtomPairArguments::df_use2D = true

Definition at line 53 of file AtomPairGenerator.h.


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