RDKit::PatternHolder Class Reference

#include <SubstructLibrary.h>

Inheritance diagram for RDKit::PatternHolder:

Public Member Functions
	PatternHolder ()
	PatternHolder (unsigned int numBits)
ExplicitBitVect *	makeFingerprint (const ROMol &m) const override
	Caller owns the vector!
const unsigned int &	getNumBits () const
unsigned int &	getNumBits ()
Public Member Functions inherited from RDKit::FPHolderBase
virtual	~FPHolderBase ()
virtual unsigned int	size () const
unsigned int	addMol (const ROMol &m)
	Adds a molecule to the fingerprinter.
unsigned int	addFingerprint (ExplicitBitVect *v)
unsigned int	addFingerprint (const ExplicitBitVect &v)
bool	passesFilter (unsigned int idx, const ExplicitBitVect &query) const
	Return false if a substructure search can never match the molecule.
const ExplicitBitVect &	getFingerprint (unsigned int idx) const
std::vector< ExplicitBitVect * > &	getFingerprints ()
const std::vector< ExplicitBitVect * > &	getFingerprints () const

Static Public Member Functions
static unsigned int	defaultNumBits ()

Detailed Description

Uses the pattern fingerprinter with a user-defined number of bits (default: 2048) to rule out matches

Definition at line 319 of file SubstructLibrary.h.

Constructor & Destructor Documentation

PatternHolder() [1/2]

RDKit::PatternHolder::PatternHolder ( )

inline

Definition at line 323 of file SubstructLibrary.h.

References defaultNumBits().

Referenced by RDKit::TautomerPatternHolder::TautomerPatternHolder(), and RDKit::TautomerPatternHolder::TautomerPatternHolder().

PatternHolder() [2/2]

RDKit::PatternHolder::PatternHolder ( unsigned int numBits )

inline

Definition at line 324 of file SubstructLibrary.h.

Member Function Documentation

defaultNumBits()

unsigned int RDKit::PatternHolder::defaultNumBits ( )

inlinestatic

Definition at line 331 of file SubstructLibrary.h.

Referenced by PatternHolder().

getNumBits() [1/2]

unsigned int & RDKit::PatternHolder::getNumBits ( )

inline

Definition at line 330 of file SubstructLibrary.h.

getNumBits() [2/2]

const unsigned int & RDKit::PatternHolder::getNumBits ( ) const

inline

Definition at line 329 of file SubstructLibrary.h.

Referenced by RDKit::TautomerPatternHolder::makeFingerprint().

makeFingerprint()

ExplicitBitVect * RDKit::PatternHolder::makeFingerprint ( const ROMol & m ) const

inlineoverridevirtual

Caller owns the vector!

Implements RDKit::FPHolderBase.

Reimplemented in RDKit::TautomerPatternHolder.

Definition at line 326 of file SubstructLibrary.h.

References RDKit::PatternFingerprintMol().

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

• SubstructLibrary.h