RDKit::FMCS::MaximumCommonSubgraph Class Reference

#include <MaximumCommonSubgraph.h>

Public Member Functions
	MaximumCommonSubgraph (const MCSParameters *params)
	~MaximumCommonSubgraph ()
MCSResult	find (const std::vector< ROMOL_SPTR > &mols)
const ROMol &	getQueryMolecule () const
unsigned int	getMaxNumberBonds () const
unsigned int	getMaxNumberAtoms () const
bool	checkIfMatchAndAppend (Seed &seed)
bool	match (Seed &seed)
const MCSParameters &	parameters () const
MCSParameters &	parameters ()

Public Attributes
ExecStatistics	VerboseStatistics

Detailed Description

Definition at line 38 of file MaximumCommonSubgraph.h.

Constructor & Destructor Documentation

MaximumCommonSubgraph()

RDKit::FMCS::MaximumCommonSubgraph::MaximumCommonSubgraph

(

const MCSParameters *

params

)

~MaximumCommonSubgraph()

RDKit::FMCS::MaximumCommonSubgraph::~MaximumCommonSubgraph ( )

inline

Definition at line 79 of file MaximumCommonSubgraph.h.

Member Function Documentation

checkIfMatchAndAppend()

bool RDKit::FMCS::MaximumCommonSubgraph::checkIfMatchAndAppend

(

Seed &

seed

)

find()

MCSResult RDKit::FMCS::MaximumCommonSubgraph::find

(

const std::vector< ROMOL_SPTR > &

mols

)

getMaxNumberAtoms()

unsigned int RDKit::FMCS::MaximumCommonSubgraph::getMaxNumberAtoms ( ) const

inline

Definition at line 84 of file MaximumCommonSubgraph.h.

getMaxNumberBonds()

unsigned int RDKit::FMCS::MaximumCommonSubgraph::getMaxNumberBonds ( ) const

inline

Definition at line 82 of file MaximumCommonSubgraph.h.

getQueryMolecule()

const ROMol & RDKit::FMCS::MaximumCommonSubgraph::getQueryMolecule ( ) const

inline

Definition at line 81 of file MaximumCommonSubgraph.h.

match()

bool RDKit::FMCS::MaximumCommonSubgraph::match

(

Seed &

seed

)

parameters() [1/2]

MCSParameters & RDKit::FMCS::MaximumCommonSubgraph::parameters ( )

inline

Definition at line 88 of file MaximumCommonSubgraph.h.

parameters() [2/2]

const MCSParameters & RDKit::FMCS::MaximumCommonSubgraph::parameters ( ) const

inline

Definition at line 87 of file MaximumCommonSubgraph.h.

Member Data Documentation

VerboseStatistics

ExecStatistics RDKit::FMCS::MaximumCommonSubgraph::VerboseStatistics

Definition at line 75 of file MaximumCommonSubgraph.h.

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

• MaximumCommonSubgraph.h