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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! More... | |
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. More... | |
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. More... | |
const ExplicitBitVect & | getFingerprint (unsigned int idx) const |
virtual ExplicitBitVect * | makeFingerprint (const ROMol &m) const =0 |
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.
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inline |
Definition at line 321 of file SubstructLibrary.h.
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inlinestatic |
Definition at line 328 of file SubstructLibrary.h.
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inline |
Definition at line 327 of file SubstructLibrary.h.
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inline |
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().