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
 Get the bit vector at the specified index (throws IndexError if out of range) More...
 
virtual ExplicitBitVectmakeFingerprint (const ROMol &m) const =0
 

Detailed Description

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

Definition at line 221 of file SubstructLibrary.h.

Constructor & Destructor Documentation

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

Definition at line 225 of file SubstructLibrary.h.

Member Function Documentation

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

Adds a raw bit vector to the fingerprinter.

Definition at line 237 of file SubstructLibrary.h.

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

Adds a molecule to the fingerprinter.

Definition at line 231 of file SubstructLibrary.h.

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 251 of file SubstructLibrary.h.

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

make the query vector Caller owns the vector!

Implemented in RDKit::PatternHolder.

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 243 of file SubstructLibrary.h.

References AllProbeBitsMatch().


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