RDKit
Open-source cheminformatics and machine learning.
RDKit::PatternHolder Class Reference

Uses the pattern fingerprinter to rule out matches. More...

#include <SubstructLibrary.h>

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

Public Member Functions

virtual ExplicitBitVectmakeFingerprint (const ROMol &m) const
 Caller owns the vector! More...
 
- Public Member Functions inherited from RDKit::FPHolderBase
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
 
std::vector< ExplicitBitVect * > & getFingerprints ()
 
const std::vector< ExplicitBitVect * > & getFingerprints () const
 

Detailed Description

Uses the pattern fingerprinter to rule out matches.

Definition at line 276 of file SubstructLibrary.h.

Member Function Documentation

◆ makeFingerprint()

virtual ExplicitBitVect* RDKit::PatternHolder::makeFingerprint ( const ROMol m) const
inlinevirtual

Caller owns the vector!

Implements RDKit::FPHolderBase.

Definition at line 279 of file SubstructLibrary.h.

References RDKit::PatternFingerprintMol().


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