RDKit
Open-source cheminformatics and machine learning.
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RDKit::RDKitFP::RDKitFPArguments Class Reference

#include <RDKitFPGenerator.h>

Inheritance diagram for RDKit::RDKitFP::RDKitFPArguments:
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
 
 RDKitFPArguments (unsigned int minPath=1, unsigned int maxPath=7, bool useHs=true, bool branchedPaths=true, bool useBondOrder=true, bool countSimulation=false, const std::vector< std::uint32_t > countBounds={1, 2, 4, 8}, std::uint32_t fpSize=2048, std::uint32_t numBitsPerFeature=2)
 Construct a new RDKitFPArguments 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

unsigned int d_minPath = 1
 
unsigned int d_maxPath = 7
 
bool df_useHs = true
 
bool df_branchedPaths = true
 
bool df_useBondOrder = true
 
- 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

Definition at line 20 of file RDKitFPGenerator.h.

Constructor & Destructor Documentation

◆ RDKitFPArguments()

RDKit::RDKitFP::RDKitFPArguments::RDKitFPArguments ( unsigned int  minPath = 1,
unsigned int  maxPath = 7,
bool  useHs = true,
bool  branchedPaths = true,
bool  useBondOrder = true,
bool  countSimulation = false,
const std::vector< std::uint32_t >  countBounds = {1, 2, 4, 8},
std::uint32_t  fpSize = 2048,
std::uint32_t  numBitsPerFeature = 2 
)

Construct a new RDKitFPArguments object.

Parameters
minPaththe minimum path length (in bonds) to be included
maxPaththe maximum path length (in bonds) to be included
useHstoggles inclusion of Hs in paths (if the molecule has explicit Hs)
branchedPathstoggles generation of branched subgraphs, not just linear paths
useBondOrdertoggles inclusion of bond orders in the path hashes
countSimulationif set, use count simulation while generating the fingerprint
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
numBitsPerFeaturecontrols the number of bits that are set for each path/subgraph found

Member Function Documentation

◆ infoString()

std::string RDKit::RDKitFP::RDKitFPArguments::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_maxPath

unsigned int RDKit::RDKitFP::RDKitFPArguments::d_maxPath = 7

Definition at line 23 of file RDKitFPGenerator.h.

◆ d_minPath

unsigned int RDKit::RDKitFP::RDKitFPArguments::d_minPath = 1

Definition at line 22 of file RDKitFPGenerator.h.

◆ df_branchedPaths

bool RDKit::RDKitFP::RDKitFPArguments::df_branchedPaths = true

Definition at line 25 of file RDKitFPGenerator.h.

◆ df_useBondOrder

bool RDKit::RDKitFP::RDKitFPArguments::df_useBondOrder = true

Definition at line 26 of file RDKitFPGenerator.h.

◆ df_useHs

bool RDKit::RDKitFP::RDKitFPArguments::df_useHs = true

Definition at line 24 of file RDKitFPGenerator.h.


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