RDKit
Open-source cheminformatics and machine learning.
Loading...
Searching...
No Matches
RDKit::MorganFingerprint::MorganArguments Class Reference

Class for holding Morgan fingerprint specific arguments. More...

#include <MorganGenerator.h>

Inheritance diagram for RDKit::MorganFingerprint::MorganArguments:
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
 
 MorganArguments (unsigned int radius=3, bool countSimulation=false, bool includeChirality=false, bool onlyNonzeroInvariants=false, std::vector< std::uint32_t > countBounds={1, 2, 4, 8}, std::uint32_t fpSize=2048, bool includeRedundantEnvironments=false, bool useBondTypes=true)
 Construct a new MorganArguments 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_onlyNonzeroInvariants = false
 
unsigned int d_radius = 3
 
bool df_includeRedundantEnvironments = false
 
bool df_useBondTypes = 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

Class for holding Morgan fingerprint specific arguments.

Definition at line 107 of file MorganGenerator.h.

Constructor & Destructor Documentation

◆ MorganArguments()

RDKit::MorganFingerprint::MorganArguments::MorganArguments ( unsigned int  radius = 3,
bool  countSimulation = false,
bool  includeChirality = false,
bool  onlyNonzeroInvariants = false,
std::vector< std::uint32_t >  countBounds = {1, 2, 4, 8},
std::uint32_t  fpSize = 2048,
bool  includeRedundantEnvironments = false,
bool  useBondTypes = true 
)
inline

Construct a new MorganArguments object.

Parameters
radiusthe number of iterations to grow the fingerprint
countSimulationif set, use count simulation while generating the fingerprint
includeChiralityif set, chirality information will be added to the generated bit id, independently from bond invariants
onlyNonzeroInvariantsif set, bits will only be set from atoms that have a nonzero invariant
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
includeRedundantEnvironmentsif set redundant environments will be included in the fingerprint
useBondTypesif set bond types will be included in the fingerprint

Definition at line 134 of file MorganGenerator.h.

Member Function Documentation

◆ infoString()

std::string RDKit::MorganFingerprint::MorganArguments::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_radius

unsigned int RDKit::MorganFingerprint::MorganArguments::d_radius = 3

Definition at line 110 of file MorganGenerator.h.

◆ df_includeRedundantEnvironments

bool RDKit::MorganFingerprint::MorganArguments::df_includeRedundantEnvironments = false

Definition at line 111 of file MorganGenerator.h.

◆ df_onlyNonzeroInvariants

bool RDKit::MorganFingerprint::MorganArguments::df_onlyNonzeroInvariants = false

Definition at line 109 of file MorganGenerator.h.

◆ df_useBondTypes

bool RDKit::MorganFingerprint::MorganArguments::df_useBondTypes = true

Definition at line 112 of file MorganGenerator.h.


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