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RDKit
Open-source cheminformatics and machine learning.
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#include <SubstructLibrary.h>
Public Member Functions | |
PatternHolder () | |
PatternHolder (unsigned int numBits) | |
ExplicitBitVect * | makeFingerprint (const ROMol &m) const override |
Caller owns the vector! | |
const unsigned int & | getNumBits () const |
unsigned int & | getNumBits () |
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virtual | ~FPHolderBase () |
virtual unsigned int | size () const |
unsigned int | addMol (const ROMol &m) |
Adds a molecule to the fingerprinter. | |
unsigned int | addFingerprint (ExplicitBitVect *v) |
unsigned int | addFingerprint (const ExplicitBitVect &v) |
bool | passesFilter (unsigned int idx, const ExplicitBitVect &query) const |
Return false if a substructure search can never match the molecule. | |
const ExplicitBitVect & | getFingerprint (unsigned int idx) const |
std::vector< ExplicitBitVect * > & | getFingerprints () |
const std::vector< ExplicitBitVect * > & | getFingerprints () const |
Static Public Member Functions | |
static unsigned int | defaultNumBits () |
Uses the pattern fingerprinter with a user-defined number of bits (default: 2048) to rule out matches
Definition at line 316 of file SubstructLibrary.h.
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inline |
Definition at line 320 of file SubstructLibrary.h.
Definition at line 321 of file SubstructLibrary.h.
Definition at line 328 of file SubstructLibrary.h.
Definition at line 327 of file SubstructLibrary.h.
Definition at line 326 of file SubstructLibrary.h.
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inlineoverridevirtual |
Caller owns the vector!
Implements RDKit::FPHolderBase.
Reimplemented in RDKit::TautomerPatternHolder.
Definition at line 323 of file SubstructLibrary.h.
References RDKit::PatternFingerprintMol().