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RDKit
Open-source cheminformatics and machine learning.
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Base FPI for the fingerprinter used to rule out impossible matches. More...
#include <SubstructLibrary.h>
Public Member Functions | |
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 |
virtual ExplicitBitVect * | makeFingerprint (const ROMol &m) const =0 |
std::vector< ExplicitBitVect * > & | getFingerprints () |
const std::vector< ExplicitBitVect * > & | getFingerprints () const |
Base FPI for the fingerprinter used to rule out impossible matches.
Definition at line 233 of file SubstructLibrary.h.
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inlinevirtual |
Definition at line 237 of file SubstructLibrary.h.
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inline |
Adds a raw bit vector to the fingerprinter.
Definition at line 248 of file SubstructLibrary.h.
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inline |
Adds a molecule to the fingerprinter.
Definition at line 242 of file SubstructLibrary.h.
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inline |
Get the bit vector at the specified index (throws IndexError if out of range)
Definition at line 262 of file SubstructLibrary.h.
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inline |
Definition at line 271 of file SubstructLibrary.h.
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inline |
Definition at line 272 of file SubstructLibrary.h.
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pure virtual |
make the query vector Caller owns the vector!
Implemented in RDKit::PatternHolder.
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inline |
Return false if a substructure search can never match the molecule.
Definition at line 254 of file SubstructLibrary.h.
References AllProbeBitsMatch().