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
SparseBitVect *	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
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
ExplicitBitVect *	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
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 268 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

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

• FingerprintGenerator.h