RDKit
Open-source cheminformatics and machine learning.
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Public Member Functions | List of all members
RDKit::FPHolderBase Class Referenceabstract

Base FPI for the fingerprinter used to rule out impossible matches. More...

#include <SubstructLibrary.h>

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

Public Member Functions

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
 
virtual ExplicitBitVect * makeFingerprint (const ROMol &m) const =0
 
std::vector< ExplicitBitVect * > & getFingerprints ()
 
const std::vector< ExplicitBitVect * > & getFingerprints () const
 

Detailed Description

Base FPI for the fingerprinter used to rule out impossible matches.

Definition at line 258 of file SubstructLibrary.h.

Constructor & Destructor Documentation

◆ ~FPHolderBase()

virtual RDKit::FPHolderBase::~FPHolderBase ( )
inlinevirtual

Definition at line 262 of file SubstructLibrary.h.

Member Function Documentation

◆ addFingerprint() [1/2]

unsigned int RDKit::FPHolderBase::addFingerprint ( const ExplicitBitVect & v)
inline

Adds a raw bit vector to the fingerprinter PLEASE NOTE: make sure that the passed ExplicitBitVect is compatible with the one generated by makeFingerprint()

Definition at line 287 of file SubstructLibrary.h.

References addFingerprint().

◆ addFingerprint() [2/2]

unsigned int RDKit::FPHolderBase::addFingerprint ( ExplicitBitVect * v)
inline

Adds a raw bit vector pointer to the fingerprinter, which takes ownership PLEASE NOTE: make sure that the passed ExplicitBitVect is compatible with the one generated by makeFingerprint()

Definition at line 279 of file SubstructLibrary.h.

References rdcast.

Referenced by addFingerprint().

◆ addMol()

unsigned int RDKit::FPHolderBase::addMol ( const ROMol & m)
inline

Adds a molecule to the fingerprinter.

Definition at line 271 of file SubstructLibrary.h.

References makeFingerprint(), and rdcast.

◆ getFingerprint()

const ExplicitBitVect & RDKit::FPHolderBase::getFingerprint ( unsigned int idx) const
inline

Get the bit vector at the specified index (throws IndexError if out of range)

Definition at line 302 of file SubstructLibrary.h.

◆ getFingerprints() [1/2]

std::vector< ExplicitBitVect * > & RDKit::FPHolderBase::getFingerprints ( )
inline

Definition at line 313 of file SubstructLibrary.h.

◆ getFingerprints() [2/2]

const std::vector< ExplicitBitVect * > & RDKit::FPHolderBase::getFingerprints ( ) const
inline

Definition at line 314 of file SubstructLibrary.h.

◆ makeFingerprint()

virtual ExplicitBitVect * RDKit::FPHolderBase::makeFingerprint ( const ROMol & m) const
pure virtual

make the query vector Caller owns the vector!

Implemented in RDKit::PatternHolder, and RDKit::TautomerPatternHolder.

Referenced by addMol().

◆ passesFilter()

bool RDKit::FPHolderBase::passesFilter ( unsigned int idx,
const ExplicitBitVect & query ) const
inline

Return false if a substructure search can never match the molecule.

Definition at line 292 of file SubstructLibrary.h.

References AllProbeBitsMatch().

◆ size()

virtual unsigned int RDKit::FPHolderBase::size ( ) const
inlinevirtual

Definition at line 268 of file SubstructLibrary.h.

References rdcast.

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