RDKit: RDKit::FPHolderBase Class Reference

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RDKit::FPHolderBase Class Referenceabstract

Base FPI for the fingerprinter used to rule out impossible matches. More...

`#include <SubstructLibrary.h>`

Inheritance diagram for RDKit::FPHolderBase:

## 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
| Get the bit vector at the specified index (throws IndexError if out of range) More...
virtual ExplicitBitVect * | makeFingerprint (const ROMol &m) const =0

## Detailed Description

Base FPI for the fingerprinter used to rule out impossible matches.

Definition at line 221 of file SubstructLibrary.h.

## Constructor & Destructor Documentation

virtual RDKit::FPHolderBase::~FPHolderBase | ( |  | ) |
| inlinevirtual

Definition at line 225 of file SubstructLibrary.h.

## Member Function Documentation

unsigned int RDKit::FPHolderBase::addFingerprint | ( | const ExplicitBitVect & | v | ) |
| inline

Adds a raw bit vector to the fingerprinter.

Definition at line 237 of file SubstructLibrary.h.

unsigned int RDKit::FPHolderBase::addMol | ( | const ROMol & | m | ) |
| inline

Adds a molecule to the fingerprinter.

Definition at line 231 of file SubstructLibrary.h.

const ExplicitBitVect& RDKit::FPHolderBase::getFingerprint | ( | unsigned int | idx | ) | const
| inline

Get the bit vector at the specified index (throws IndexError if out of range)

Definition at line 251 of file SubstructLibrary.h.

virtual ExplicitBitVect* RDKit::FPHolderBase::makeFingerprint | ( | const ROMol & | m | ) | const
| pure virtual

make the query vector Caller owns the vector!

Implemented in RDKit::PatternHolder.

bool RDKit::FPHolderBase::passesFilter | ( | unsigned int | idx,
|  | const ExplicitBitVect & | query
| ) |  | const
| inline

Return false if a substructure search can never match the molecule.

Definition at line 243 of file SubstructLibrary.h.

References AllProbeBitsMatch().

The documentation for this class was generated from the following file:

- SubstructLibrary.h