RDKit::FMCS::Seed Class Reference

#include <Seed.h>

Public Member Functions
	Seed ()
void	setMoleculeFragment (const Seed &src)
Seed &	operator= (const Seed &src)
void	createFromParent (const Seed *parent)
unsigned int	getNumAtoms () const
unsigned int	getNumBonds () const
void	grow (MaximumCommonSubgraph &mcs) const
bool	canGrowBiggerThan (unsigned int maxBonds, unsigned int maxAtoms) const
void	computeRemainingSize (const ROMol &qmol)
unsigned int	addAtom (const Atom *atom)
unsigned int	addBond (const Bond *bond)
void	fillNewBonds (const ROMol &qmol, MaximumCommonSubgraph *mcs=nullptr) const
void	setStoreAllDegenerateMCS (bool value)

Public Attributes
bool	CopyComplete {false}
unsigned int	GrowingStage {0}
MolFragment	MoleculeFragment
Graph	Topology
boost::dynamic_bitset	ExcludedBonds
unsigned int	LastAddedAtomsBeginIdx {0}
unsigned int	LastAddedBondsBeginIdx {0}
unsigned int	RemainingBonds {0}
unsigned int	RemainingAtoms {0}
DuplicatedSeedCache::TKey	DupCacheKey
std::vector< TargetMatch >	MatchResult

Detailed Description

Definition at line 60 of file Seed.h.

Constructor & Destructor Documentation

Seed()

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

inline

Definition at line 97 of file Seed.h.

Member Function Documentation

addAtom()

unsigned int RDKit::FMCS::Seed::addAtom

(

const Atom *

atom

)

addBond()

unsigned int RDKit::FMCS::Seed::addBond

(

const Bond *

bond

)

canGrowBiggerThan()

bool RDKit::FMCS::Seed::canGrowBiggerThan ( unsigned int  maxBonds, unsigned int  maxAtoms  ) const

inline

Definition at line 141 of file Seed.h.

computeRemainingSize()

void RDKit::FMCS::Seed::computeRemainingSize

(

const ROMol &

qmol

)

createFromParent()

void RDKit::FMCS::Seed::createFromParent ( const Seed *  parent )

inline

Definition at line 122 of file Seed.h.

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

fillNewBonds()

void RDKit::FMCS::Seed::fillNewBonds	(	const ROMol &	qmol,
		MaximumCommonSubgraph *	mcs = nullptr
	)		const

getNumAtoms()

unsigned int RDKit::FMCS::Seed::getNumAtoms ( ) const

inline

Definition at line 137 of file Seed.h.

References RDKit::FMCS::MolFragment::Atoms.

getNumBonds()

unsigned int RDKit::FMCS::Seed::getNumBonds ( ) const

inline

Definition at line 138 of file Seed.h.

References RDKit::FMCS::MolFragment::Bonds.

grow()

void RDKit::FMCS::Seed::grow

(

MaximumCommonSubgraph &

mcs

)

const

operator=()

Seed & RDKit::FMCS::Seed::operator= ( const Seed &  src )

inline

Definition at line 104 of file Seed.h.

References DupCacheKey, ExcludedBonds, GrowingStage, LastAddedAtomsBeginIdx, LastAddedBondsBeginIdx, MatchResult, MoleculeFragment, RemainingAtoms, RemainingBonds, and Topology.

setMoleculeFragment()

void RDKit::FMCS::Seed::setMoleculeFragment ( const Seed &  src )

inline

Definition at line 101 of file Seed.h.

References MoleculeFragment.

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

setStoreAllDegenerateMCS()

void RDKit::FMCS::Seed::setStoreAllDegenerateMCS ( bool  value )

inline

Definition at line 154 of file Seed.h.

Member Data Documentation

CopyComplete

bool RDKit::FMCS::Seed::CopyComplete {false}

Definition at line 74 of file Seed.h.

DupCacheKey

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

Definition at line 91 of file Seed.h.

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

ExcludedBonds

boost::dynamic_bitset RDKit::FMCS::Seed::ExcludedBonds

Definition at line 83 of file Seed.h.

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

GrowingStage

unsigned int RDKit::FMCS::Seed::GrowingStage {0}

mutable

Definition at line 77 of file Seed.h.

Referenced by operator=().

LastAddedAtomsBeginIdx

unsigned int RDKit::FMCS::Seed::LastAddedAtomsBeginIdx {0}

Definition at line 85 of file Seed.h.

Referenced by operator=().

LastAddedBondsBeginIdx

unsigned int RDKit::FMCS::Seed::LastAddedBondsBeginIdx {0}

Definition at line 87 of file Seed.h.

Referenced by operator=().

MatchResult

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

Definition at line 94 of file Seed.h.

Referenced by operator=().

MoleculeFragment

MolFragment RDKit::FMCS::Seed::MoleculeFragment

Definition at line 79 of file Seed.h.

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

RemainingAtoms

unsigned int RDKit::FMCS::Seed::RemainingAtoms {0}

Definition at line 89 of file Seed.h.

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

RemainingBonds

unsigned int RDKit::FMCS::Seed::RemainingBonds {0}

Definition at line 88 of file Seed.h.

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

Topology

Graph RDKit::FMCS::Seed::Topology

Definition at line 81 of file Seed.h.

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

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

• Seed.h