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

class that generates same fingerprint style for different output formats More...

#include <FingerprintGenerator.h>

Inheritance diagram for RDKit::FingerprintGenerator< OutputType >:

Public Member Functions

 FingerprintGenerator (AtomEnvironmentGenerator< OutputType > *atomEnvironmentGenerator, FingerprintArguments< OutputType > *fingerprintArguments, AtomInvariantsGenerator *atomInvariantsGenerator=nullptr, BondInvariantsGenerator *bondInvariantsGenerator=nullptr, bool ownsAtomInvGenerator=false, bool ownsBondInvGenerator=false)
 
 ~FingerprintGenerator ()
 
SparseIntVect< OutputType > * getSparseCountFingerprint (const ROMol &mol, const std::vector< std::uint32_t > *fromAtoms=nullptr, const std::vector< std::uint32_t > *ignoreAtoms=nullptr, const int confId=-1, const AdditionalOutput *additionalOutput=nullptr, const std::vector< std::uint32_t > *customAtomInvariants=nullptr, const std::vector< std::uint32_t > *customBondInvariants=nullptr) const
 
SparseBitVectgetSparseFingerprint (const ROMol &mol, const std::vector< std::uint32_t > *fromAtoms=nullptr, const std::vector< std::uint32_t > *ignoreAtoms=nullptr, const int confId=-1, const AdditionalOutput *additionalOutput=nullptr, const std::vector< std::uint32_t > *customAtomInvariants=nullptr, const std::vector< std::uint32_t > *customBondInvariants=nullptr) const
 
SparseIntVect< std::uint32_t > * getCountFingerprint (const ROMol &mol, const std::vector< std::uint32_t > *fromAtoms=nullptr, const std::vector< std::uint32_t > *ignoreAtoms=nullptr, const int confId=-1, const AdditionalOutput *additionalOutput=nullptr, const std::vector< std::uint32_t > *customAtomInvariants=nullptr, const std::vector< std::uint32_t > *customBondInvariants=nullptr) const
 
ExplicitBitVectgetFingerprint (const ROMol &mol, const std::vector< std::uint32_t > *fromAtoms=nullptr, const std::vector< std::uint32_t > *ignoreAtoms=nullptr, const int confId=-1, const AdditionalOutput *additionalOutput=nullptr, const std::vector< std::uint32_t > *customAtomInvariants=nullptr, const std::vector< std::uint32_t > *customBondInvariants=nullptr) const
 
std::string infoString () const
 

Detailed Description

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

class that generates same fingerprint style for different output formats

Definition at line 239 of file FingerprintGenerator.h.

Constructor & Destructor Documentation

◆ FingerprintGenerator()

template<typename OutputType >
RDKit::FingerprintGenerator< OutputType >::FingerprintGenerator ( AtomEnvironmentGenerator< OutputType > *  atomEnvironmentGenerator,
FingerprintArguments< OutputType > *  fingerprintArguments,
AtomInvariantsGenerator atomInvariantsGenerator = nullptr,
BondInvariantsGenerator bondInvariantsGenerator = nullptr,
bool  ownsAtomInvGenerator = false,
bool  ownsBondInvGenerator = false 
)

◆ ~FingerprintGenerator()

template<typename OutputType >
RDKit::FingerprintGenerator< OutputType >::~FingerprintGenerator ( )

Member Function Documentation

◆ getCountFingerprint()

template<typename OutputType >
SparseIntVect<std::uint32_t>* RDKit::FingerprintGenerator< OutputType >::getCountFingerprint ( const ROMol mol,
const std::vector< std::uint32_t > *  fromAtoms = nullptr,
const std::vector< std::uint32_t > *  ignoreAtoms = nullptr,
const int  confId = -1,
const AdditionalOutput additionalOutput = nullptr,
const std::vector< std::uint32_t > *  customAtomInvariants = nullptr,
const std::vector< std::uint32_t > *  customBondInvariants = nullptr 
) const

◆ getFingerprint()

template<typename OutputType >
ExplicitBitVect* RDKit::FingerprintGenerator< OutputType >::getFingerprint ( const ROMol mol,
const std::vector< std::uint32_t > *  fromAtoms = nullptr,
const std::vector< std::uint32_t > *  ignoreAtoms = nullptr,
const int  confId = -1,
const AdditionalOutput additionalOutput = nullptr,
const std::vector< std::uint32_t > *  customAtomInvariants = nullptr,
const std::vector< std::uint32_t > *  customBondInvariants = nullptr 
) const

◆ getSparseCountFingerprint()

template<typename OutputType >
SparseIntVect<OutputType>* RDKit::FingerprintGenerator< OutputType >::getSparseCountFingerprint ( const ROMol mol,
const std::vector< std::uint32_t > *  fromAtoms = nullptr,
const std::vector< std::uint32_t > *  ignoreAtoms = nullptr,
const int  confId = -1,
const AdditionalOutput additionalOutput = nullptr,
const std::vector< std::uint32_t > *  customAtomInvariants = nullptr,
const std::vector< std::uint32_t > *  customBondInvariants = nullptr 
) const

◆ getSparseFingerprint()

template<typename OutputType >
SparseBitVect* RDKit::FingerprintGenerator< OutputType >::getSparseFingerprint ( const ROMol mol,
const std::vector< std::uint32_t > *  fromAtoms = nullptr,
const std::vector< std::uint32_t > *  ignoreAtoms = nullptr,
const int  confId = -1,
const AdditionalOutput additionalOutput = nullptr,
const std::vector< std::uint32_t > *  customAtomInvariants = nullptr,
const std::vector< std::uint32_t > *  customBondInvariants = nullptr 
) const

◆ infoString()

template<typename OutputType >
std::string RDKit::FingerprintGenerator< OutputType >::infoString ( ) const

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