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

#include <RDKitFPGenerator.h>

Inheritance diagram for RDKit::RDKitFP::RDKitFPArguments< 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...
 
 RDKitFPArguments (unsigned int minPath, unsigned int maxPath, bool useHs, bool branchedPaths, bool useBondOrder, const bool countSimulation, const std::vector< std::uint32_t > countBounds, const std::uint32_t fpSize)
 Construct a new RDKitFPArguments object. More...
 
- Public Member Functions inherited from RDKit::FingerprintArguments< OutputType >
 FingerprintArguments (const bool countSimulation, const std::vector< std::uint32_t > countBounds, const std::uint32_t fpSize)
 
std::string commonArgumentsString () const
 method that returns information string about common fingerprinting arguments' values More...
 
virtual ~FingerprintArguments ()
 

Public Attributes

const unsigned int d_minPath
 
const unsigned int d_maxPath
 
const bool df_useHs
 
const bool df_branchedPaths
 
const bool df_useBondOrder
 
- 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
 

Detailed Description

template<typename OutputType>
class RDKit::RDKitFP::RDKitFPArguments< OutputType >

Definition at line 21 of file RDKitFPGenerator.h.

Constructor & Destructor Documentation

◆ RDKitFPArguments()

template<typename OutputType >
RDKit::RDKitFP::RDKitFPArguments< OutputType >::RDKitFPArguments ( unsigned int  minPath,
unsigned int  maxPath,
bool  useHs,
bool  branchedPaths,
bool  useBondOrder,
const bool  countSimulation,
const std::vector< std::uint32_t >  countBounds,
const std::uint32_t  fpSize 
)

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
useCountSimulationif 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

Member Function Documentation

◆ getResultSize()

template<typename OutputType >
OutputType RDKit::RDKitFP::RDKitFPArguments< 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::RDKitFP::RDKitFPArguments< 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_maxPath

template<typename OutputType >
const unsigned int RDKit::RDKitFP::RDKitFPArguments< OutputType >::d_maxPath

Definition at line 25 of file RDKitFPGenerator.h.

◆ d_minPath

template<typename OutputType >
const unsigned int RDKit::RDKitFP::RDKitFPArguments< OutputType >::d_minPath

Definition at line 24 of file RDKitFPGenerator.h.

◆ df_branchedPaths

template<typename OutputType >
const bool RDKit::RDKitFP::RDKitFPArguments< OutputType >::df_branchedPaths

Definition at line 27 of file RDKitFPGenerator.h.

◆ df_useBondOrder

template<typename OutputType >
const bool RDKit::RDKitFP::RDKitFPArguments< OutputType >::df_useBondOrder

Definition at line 28 of file RDKitFPGenerator.h.

◆ df_useHs

template<typename OutputType >
const bool RDKit::RDKitFP::RDKitFPArguments< OutputType >::df_useHs

Definition at line 26 of file RDKitFPGenerator.h.


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