RDKit
Open-source cheminformatics and machine learning.
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

Public Member Functions

virtual ~FPHolderBase ()
 
unsigned int addMol (const ROMol &m)
 Adds a molecule to the fingerprinter. More...
 
unsigned int addFingerprint (const ExplicitBitVect &v)
 Adds a raw bit vector to the fingerprinter. More...
 
bool passesFilter (unsigned int idx, const ExplicitBitVect &query) const
 Return false if a substructure search can never match the molecule. More...
 
const ExplicitBitVectgetFingerprint (unsigned int idx) const
 
virtual ExplicitBitVectmakeFingerprint (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 233 of file SubstructLibrary.h.

Constructor & Destructor Documentation

◆ ~FPHolderBase()

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

Definition at line 237 of file SubstructLibrary.h.

Member Function Documentation

◆ addFingerprint()

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

Adds a raw bit vector to the fingerprinter.

Definition at line 248 of file SubstructLibrary.h.

◆ addMol()

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

Adds a molecule to the fingerprinter.

Definition at line 242 of file SubstructLibrary.h.

◆ 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 262 of file SubstructLibrary.h.

◆ getFingerprints() [1/2]

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

Definition at line 271 of file SubstructLibrary.h.

◆ getFingerprints() [2/2]

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

Definition at line 272 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.

◆ 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 254 of file SubstructLibrary.h.

References AllProbeBitsMatch().


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