RDKit
Open-source cheminformatics and machine learning.
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Public Member Functions | List of all members
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 *fingerprintArguments, AtomInvariantsGenerator *atomInvariantsGenerator=nullptr, BondInvariantsGenerator *bondInvariantsGenerator=nullptr, bool ownsAtomInvGenerator=false, bool ownsBondInvGenerator=false)
 
 ~FingerprintGenerator ()
 
FingerprintArguments * getOptions ()
 
const FingerprintArguments * getOptions () const
 
std::unique_ptr< SparseIntVect< OutputType > > getSparseCountFingerprint (const ROMol &mol, FingerprintFuncArguments &args) const
 
std::unique_ptr< SparseBitVect > getSparseFingerprint (const ROMol &mol, FingerprintFuncArguments &args) const
 
std::unique_ptr< SparseIntVect< std::uint32_t > > getCountFingerprint (const ROMol &mol, FingerprintFuncArguments &args) const
 
std::unique_ptr< ExplicitBitVect > getFingerprint (const ROMol &mol, FingerprintFuncArguments &args) const
 
std::vector< std::unique_ptr< ExplicitBitVect > > getFingerprints (const std::vector< const ROMol * > &mols, int numThreads=1) const
 
std::vector< std::unique_ptr< SparseBitVect > > getSparseFingerprints (const std::vector< const ROMol * > &mols, int numThreads=1) const
 
std::vector< std::unique_ptr< SparseIntVect< std::uint32_t > > > getCountFingerprints (const std::vector< const ROMol * > &mols, int numThreads=1) const
 
std::vector< std::unique_ptr< SparseIntVect< OutputType > > > getSparseCountFingerprints (const std::vector< const ROMol * > &mols, int numThreads=1) const
 
SparseIntVect< OutputType > * getSparseCountFingerprint (const ROMol &mol, const std::vector< std::uint32_t > *fromAtoms=nullptr, const std::vector< std::uint32_t > *ignoreAtoms=nullptr, int confId=-1, AdditionalOutput *additionalOutput=nullptr, const std::vector< std::uint32_t > *customAtomInvariants=nullptr, const std::vector< std::uint32_t > *customBondInvariants=nullptr) const
 
SparseBitVect * getSparseFingerprint (const ROMol &mol, const std::vector< std::uint32_t > *fromAtoms=nullptr, const std::vector< std::uint32_t > *ignoreAtoms=nullptr, int confId=-1, 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, int confId=-1, AdditionalOutput *additionalOutput=nullptr, const std::vector< std::uint32_t > *customAtomInvariants=nullptr, const std::vector< std::uint32_t > *customBondInvariants=nullptr) const
 
ExplicitBitVect * getFingerprint (const ROMol &mol, const std::vector< std::uint32_t > *fromAtoms=nullptr, const std::vector< std::uint32_t > *ignoreAtoms=nullptr, int confId=-1, 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 300 of file FingerprintGenerator.h.

Constructor & Destructor Documentation

◆ FingerprintGenerator()

template<typename OutputType >
RDKit::FingerprintGenerator< OutputType >::FingerprintGenerator ( AtomEnvironmentGenerator< OutputType > * atomEnvironmentGenerator,
FingerprintArguments * 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() [1/2]

template<typename OutputType >
template RDKIT_FINGERPRINTS_EXPORT 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,
int confId = -1,
AdditionalOutput * additionalOutput = nullptr,
const std::vector< std::uint32_t > * customAtomInvariants = nullptr,
const std::vector< std::uint32_t > * customBondInvariants = nullptr ) const
inline

Definition at line 378 of file FingerprintGenerator.h.

◆ getCountFingerprint() [2/2]

template<typename OutputType >
std::unique_ptr< SparseIntVect< std::uint32_t > > RDKit::FingerprintGenerator< OutputType >::getCountFingerprint ( const ROMol & mol,
FingerprintFuncArguments & args ) const

◆ getCountFingerprints()

template<typename OutputType >
std::vector< std::unique_ptr< SparseIntVect< std::uint32_t > > > RDKit::FingerprintGenerator< OutputType >::getCountFingerprints ( const std::vector< const ROMol * > & mols,
int numThreads = 1 ) const

◆ getFingerprint() [1/2]

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

Definition at line 390 of file FingerprintGenerator.h.

◆ getFingerprint() [2/2]

template<typename OutputType >
std::unique_ptr< ExplicitBitVect > RDKit::FingerprintGenerator< OutputType >::getFingerprint ( const ROMol & mol,
FingerprintFuncArguments & args ) const

◆ getFingerprints()

template<typename OutputType >
std::vector< std::unique_ptr< ExplicitBitVect > > RDKit::FingerprintGenerator< OutputType >::getFingerprints ( const std::vector< const ROMol * > & mols,
int numThreads = 1 ) const

◆ getOptions() [1/2]

template<typename OutputType >
FingerprintArguments * RDKit::FingerprintGenerator< OutputType >::getOptions ( )
inline

Definition at line 323 of file FingerprintGenerator.h.

◆ getOptions() [2/2]

template<typename OutputType >
const FingerprintArguments * RDKit::FingerprintGenerator< OutputType >::getOptions ( ) const
inline

Definition at line 324 of file FingerprintGenerator.h.

◆ getSparseCountFingerprint() [1/2]

template<typename OutputType >
template RDKIT_FINGERPRINTS_EXPORT SparseIntVect< std::uint64_t > * RDKit::FingerprintGenerator< OutputType >::getSparseCountFingerprint ( const ROMol & mol,
const std::vector< std::uint32_t > * fromAtoms = nullptr,
const std::vector< std::uint32_t > * ignoreAtoms = nullptr,
int confId = -1,
AdditionalOutput * additionalOutput = nullptr,
const std::vector< std::uint32_t > * customAtomInvariants = nullptr,
const std::vector< std::uint32_t > * customBondInvariants = nullptr ) const
inline

Definition at line 354 of file FingerprintGenerator.h.

◆ getSparseCountFingerprint() [2/2]

template<typename OutputType >
std::unique_ptr< SparseIntVect< OutputType > > RDKit::FingerprintGenerator< OutputType >::getSparseCountFingerprint ( const ROMol & mol,
FingerprintFuncArguments & args ) const

◆ getSparseCountFingerprints()

template<typename OutputType >
std::vector< std::unique_ptr< SparseIntVect< OutputType > > > RDKit::FingerprintGenerator< OutputType >::getSparseCountFingerprints ( const std::vector< const ROMol * > & mols,
int numThreads = 1 ) const

◆ getSparseFingerprint() [1/2]

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

Definition at line 366 of file FingerprintGenerator.h.

◆ getSparseFingerprint() [2/2]

template<typename OutputType >
std::unique_ptr< SparseBitVect > RDKit::FingerprintGenerator< OutputType >::getSparseFingerprint ( const ROMol & mol,
FingerprintFuncArguments & args ) const

◆ getSparseFingerprints()

template<typename OutputType >
std::vector< std::unique_ptr< SparseBitVect > > RDKit::FingerprintGenerator< OutputType >::getSparseFingerprints ( const std::vector< const ROMol * > & mols,
int numThreads = 1 ) const

◆ infoString()

template<typename OutputType >
std::string RDKit::FingerprintGenerator< OutputType >::infoString ( ) const
The documentation for this class was generated from the following file: