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RDKit
Open-source cheminformatics and machine learning.
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RDKit
Open-source cheminformatics and machine learning.
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#include <SubstructLibrary.h>
Public Member Functions | |
| TautomerPatternHolder () | |
| TautomerPatternHolder (unsigned int numBits) | |
| ExplicitBitVect * | makeFingerprint (const ROMol &m) const override |
| Caller owns the vector! | |
 Public Member Functions inherited from RDKit::PatternHolder | |
| PatternHolder () | |
| PatternHolder (unsigned int numBits) | |
| const unsigned int & | getNumBits () const |
| unsigned int & | getNumBits () |
| Public Member Functions inherited from RDKit::FPHolderBase | |
| 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 |
Additional Inherited Members | |
| Static Public Member Functions inherited from RDKit::PatternHolder | |
| static unsigned int | defaultNumBits () |
Definition at line 337 of file SubstructLibrary.h.
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inline |
Definition at line 340 of file SubstructLibrary.h.
References RDKit::PatternHolder::PatternHolder().
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inline |
Definition at line 341 of file SubstructLibrary.h.
References RDKit::PatternHolder::PatternHolder().
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inlineoverridevirtual |
Caller owns the vector!
Reimplemented from RDKit::PatternHolder.
Definition at line 342 of file SubstructLibrary.h.
References RDKit::PatternHolder::getNumBits(), and RDKit::PatternFingerprintMol().
1.13.2