RDKit
Open-source cheminformatics and machine learning.
RDKit::MorganFingerprint::MorganArguments< OutputType > Class Template Reference

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

#include <MorganGenerator.h>

Inheritance diagram for RDKit::MorganFingerprint::MorganArguments< OutputType >:
RDKit::FingerprintArguments< OutputType >

Public Member Functions

OutputType getResultSize () const
 Returns the size of the fingerprint based on arguments. More...
 
std::string infoString () const
 method that returns information string about the fingerprint specific argument set and the arguments themselves More...
 
 MorganArguments (const unsigned int radius, const bool countSimulation=false, const bool includeChirality=false, const bool onlyNonzeroInvariants=false, const std::vector< std::uint32_t > countBounds={1, 2, 4, 8}, const std::uint32_t fpSize=2048)
 Construct a new MorganArguments 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)
 
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_onlyNonzeroInvariants
 
const unsigned int d_radius
 
- 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::MorganFingerprint::MorganArguments< OutputType >

Class for holding Morgan fingerprint specific arguments.

Definition at line 105 of file MorganGenerator.h.

Constructor & Destructor Documentation

◆ MorganArguments()

template<typename OutputType >
RDKit::MorganFingerprint::MorganArguments< OutputType >::MorganArguments ( const unsigned int  radius,
const bool  countSimulation = false,
const bool  includeChirality = false,
const bool  onlyNonzeroInvariants = false,
const std::vector< std::uint32_t >  countBounds = {1, 2, 4, 8},
const std::uint32_t  fpSize = 2048 
)

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

Member Function Documentation

◆ getResultSize()

template<typename OutputType >
OutputType RDKit::MorganFingerprint::MorganArguments< OutputType >::getResultSize ( ) const
virtual

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::MorganFingerprint::MorganArguments< OutputType >::infoString ( ) const
virtual

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_radius

template<typename OutputType >
const unsigned int RDKit::MorganFingerprint::MorganArguments< OutputType >::d_radius

Definition at line 110 of file MorganGenerator.h.

◆ df_includeChirality

template<typename OutputType >
const bool RDKit::MorganFingerprint::MorganArguments< OutputType >::df_includeChirality

Definition at line 108 of file MorganGenerator.h.

◆ df_onlyNonzeroInvariants

template<typename OutputType >
const bool RDKit::MorganFingerprint::MorganArguments< OutputType >::df_onlyNonzeroInvariants

Definition at line 109 of file MorganGenerator.h.


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