RDKit
Open-source cheminformatics and machine learning.
RDKit::FMCS::Seed Class Reference

#include <Seed.h>

Public Member Functions

 Seed ()
 
void setMoleculeFragment (const Seed &src)
 
Seedoperator= (const Seed &src)
 
void createFromParent (const Seed *parent)
 
unsigned getNumAtoms () const
 
unsigned getNumBonds () const
 
void grow (MaximumCommonSubgraph &mcs) const
 
bool canGrowBiggerThan (unsigned maxBonds, unsigned maxAtoms) const
 
void computeRemainingSize (const ROMol &qmol)
 
unsigned addAtom (const Atom *atom)
 
unsigned addBond (const Bond *bond)
 
void fillNewBonds (const ROMol &qmol)
 

Public Attributes

bool CopyComplete
 
unsigned GrowingStage
 
MolFragment MoleculeFragment
 
Graph Topology
 
std::vector< bool > ExcludedBonds
 
unsigned LastAddedAtomsBeginIdx
 
unsigned LastAddedBondsBeginIdx
 
unsigned RemainingBonds
 
unsigned RemainingAtoms
 
DuplicatedSeedCache::TKey DupCacheKey
 
std::vector< TargetMatchMatchResult
 

Detailed Description

Definition at line 60 of file Seed.h.

Constructor & Destructor Documentation

RDKit::FMCS::Seed::Seed ( )
inline

Definition at line 83 of file Seed.h.

Member Function Documentation

unsigned RDKit::FMCS::Seed::addAtom ( const Atom atom)
unsigned RDKit::FMCS::Seed::addBond ( const Bond bond)
bool RDKit::FMCS::Seed::canGrowBiggerThan ( unsigned  maxBonds,
unsigned  maxAtoms 
) const
inline

Definition at line 129 of file Seed.h.

void RDKit::FMCS::Seed::computeRemainingSize ( const ROMol qmol)
void RDKit::FMCS::Seed::createFromParent ( const Seed parent)
inline

Definition at line 111 of file Seed.h.

References DupCacheKey, ExcludedBonds, MoleculeFragment, RemainingAtoms, RemainingBonds, and Topology.

void RDKit::FMCS::Seed::fillNewBonds ( const ROMol qmol)
unsigned RDKit::FMCS::Seed::getNumAtoms ( ) const
inline
unsigned RDKit::FMCS::Seed::getNumBonds ( ) const
inline
void RDKit::FMCS::Seed::grow ( MaximumCommonSubgraph mcs) const
Seed& RDKit::FMCS::Seed::operator= ( const Seed src)
inline
void RDKit::FMCS::Seed::setMoleculeFragment ( const Seed src)
inline

Definition at line 91 of file Seed.h.

References MoleculeFragment.

Referenced by RDKit::FMCS::SeedSet::add().

Member Data Documentation

bool RDKit::FMCS::Seed::CopyComplete

Definition at line 65 of file Seed.h.

DuplicatedSeedCache::TKey RDKit::FMCS::Seed::DupCacheKey

Definition at line 79 of file Seed.h.

Referenced by createFromParent(), and operator=().

std::vector<bool> RDKit::FMCS::Seed::ExcludedBonds

Definition at line 72 of file Seed.h.

Referenced by createFromParent(), and operator=().

unsigned RDKit::FMCS::Seed::GrowingStage
mutable

Definition at line 67 of file Seed.h.

Referenced by operator=().

unsigned RDKit::FMCS::Seed::LastAddedAtomsBeginIdx

Definition at line 73 of file Seed.h.

Referenced by operator=().

unsigned RDKit::FMCS::Seed::LastAddedBondsBeginIdx

Definition at line 75 of file Seed.h.

Referenced by operator=().

std::vector<TargetMatch> RDKit::FMCS::Seed::MatchResult

Definition at line 81 of file Seed.h.

Referenced by operator=().

unsigned RDKit::FMCS::Seed::RemainingAtoms

Definition at line 77 of file Seed.h.

Referenced by createFromParent(), and operator=().

unsigned RDKit::FMCS::Seed::RemainingBonds

Definition at line 76 of file Seed.h.

Referenced by createFromParent(), and operator=().

Graph RDKit::FMCS::Seed::Topology

Definition at line 70 of file Seed.h.

Referenced by RDKit::FMCS::SubstructureCache::add(), createFromParent(), and operator=().


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