RDKit
Open-source cheminformatics and machine learning.
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Public Member Functions | Static Public Member Functions | List of all members
RDKit::PatternHolder Class Reference

#include <SubstructLibrary.h>

Inheritance diagram for RDKit::PatternHolder:
RDKit::FPHolderBase RDKit::TautomerPatternHolder

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()

static 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().

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