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RDKit
Open-source cheminformatics and machine learning.
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Uses the pattern fingerprinter to rule out matches. More...
#include <SubstructLibrary.h>
Public Member Functions | |
virtual ExplicitBitVect * | makeFingerprint (const ROMol &m) const |
Caller owns the vector! More... | |
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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 ExplicitBitVect & | getFingerprint (unsigned int idx) const |
std::vector< ExplicitBitVect * > & | getFingerprints () |
const std::vector< ExplicitBitVect * > & | getFingerprints () const |
Uses the pattern fingerprinter to rule out matches.
Definition at line 276 of file SubstructLibrary.h.
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inlinevirtual |
Caller owns the vector!
Implements RDKit::FPHolderBase.
Definition at line 279 of file SubstructLibrary.h.
References RDKit::PatternFingerprintMol().