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

Detailed Description

Uses the pattern fingerprinter to rule out matches.

Definition at line 263 of file SubstructLibrary.h.

Member Function Documentation

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

Caller owns the vector!

Implements RDKit::FPHolderBase.

Definition at line 266 of file SubstructLibrary.h.

References RDKit::PatternFingerprintMol().


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