RDKit
Open-source cheminformatics and machine learning.
RDKit::FingerprintArguments< OutputType > Class Template Referenceabstract

Abstract base class that holds molecule independent arguments that are common amongst all fingerprint types and classes inherited from this would hold fingerprint type specific arguments. More...

#include <FingerprintGenerator.h>

Inheritance diagram for RDKit::FingerprintArguments< OutputType >:
RDKit::AtomPair::AtomPairArguments< OutputType > RDKit::MorganFingerprint::MorganArguments< OutputType > RDKit::RDKitFP::RDKitFPArguments< OutputType > RDKit::TopologicalTorsion::TopologicalTorsionArguments< OutputType >

Public Member Functions

 FingerprintArguments (const bool countSimulation, const std::vector< std::uint32_t > countBounds, const std::uint32_t fpSize)
 
virtual OutputType getResultSize () const =0
 Returns the size of the fingerprint based on arguments. More...
 
virtual std::string infoString () const =0
 method that returns information string about the fingerprint specific argument set and the arguments themselves More...
 
std::string commonArgumentsString () const
 method that returns information string about common fingerprinting arguments' values More...
 
virtual ~FingerprintArguments ()
 

Public Attributes

const bool d_countSimulation
 
const std::vector< std::uint32_t > d_countBounds
 
const std::uint32_t d_fpSize
 

Detailed Description

template<typename OutputType>
class RDKit::FingerprintArguments< OutputType >

Abstract base class that holds molecule independent arguments that are common amongst all fingerprint types and classes inherited from this would hold fingerprint type specific arguments.

Definition at line 52 of file FingerprintGenerator.h.

Constructor & Destructor Documentation

◆ FingerprintArguments()

template<typename OutputType>
RDKit::FingerprintArguments< OutputType >::FingerprintArguments ( const bool  countSimulation,
const std::vector< std::uint32_t >  countBounds,
const std::uint32_t  fpSize 
)

◆ ~FingerprintArguments()

template<typename OutputType>
virtual RDKit::FingerprintArguments< OutputType >::~FingerprintArguments ( )
inlinevirtual

Definition at line 85 of file FingerprintGenerator.h.

Member Function Documentation

◆ commonArgumentsString()

template<typename OutputType>
std::string RDKit::FingerprintArguments< OutputType >::commonArgumentsString ( ) const

method that returns information string about common fingerprinting arguments' values

Returns
std::string information string

◆ getResultSize()

template<typename OutputType>
virtual OutputType RDKit::FingerprintArguments< OutputType >::getResultSize ( ) const
pure virtual

◆ infoString()

template<typename OutputType>
virtual std::string RDKit::FingerprintArguments< OutputType >::infoString ( ) const
pure virtual

method that returns information string about the fingerprint specific argument set and the arguments themselves

Returns
std::string information string

Implemented in RDKit::MorganFingerprint::MorganArguments< OutputType >, RDKit::AtomPair::AtomPairArguments< OutputType >, RDKit::RDKitFP::RDKitFPArguments< OutputType >, and RDKit::TopologicalTorsion::TopologicalTorsionArguments< OutputType >.

Member Data Documentation

◆ d_countBounds

template<typename OutputType>
const std::vector<std::uint32_t> RDKit::FingerprintArguments< OutputType >::d_countBounds

Definition at line 59 of file FingerprintGenerator.h.

◆ d_countSimulation

template<typename OutputType>
const bool RDKit::FingerprintArguments< OutputType >::d_countSimulation

Definition at line 58 of file FingerprintGenerator.h.

◆ d_fpSize

template<typename OutputType>
const std::uint32_t RDKit::FingerprintArguments< OutputType >::d_fpSize

Definition at line 60 of file FingerprintGenerator.h.


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