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	getMaxNumberBonds () const
unsigned	getMaxNumberAtoms () const
bool	checkIfMatchAndAppend (Seed &seed)

Public Attributes
ExecStatistics	VerboseStatistics

Detailed Description

Definition at line 32 of file MaximumCommonSubgraph.h.

Constructor & Destructor Documentation

RDKit::FMCS::MaximumCommonSubgraph::MaximumCommonSubgraph

(

const MCSParameters *

params

)

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

inline

Definition at line 70 of file MaximumCommonSubgraph.h.

References find().

Member Function Documentation

bool RDKit::FMCS::MaximumCommonSubgraph::checkIfMatchAndAppend

(

Seed &

seed

)

Referenced by getMaxNumberAtoms().

MCSResult RDKit::FMCS::MaximumCommonSubgraph::find

(

const std::vector< ROMOL_SPTR > &

mols

)

Referenced by ~MaximumCommonSubgraph().

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

inline

Definition at line 81 of file MaximumCommonSubgraph.h.

References checkIfMatchAndAppend(), and nanoClock().

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

inline

Definition at line 77 of file MaximumCommonSubgraph.h.

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

inline

Definition at line 74 of file MaximumCommonSubgraph.h.

Member Data Documentation

ExecStatistics RDKit::FMCS::MaximumCommonSubgraph::VerboseStatistics

Definition at line 66 of file MaximumCommonSubgraph.h.

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

• MaximumCommonSubgraph.h