RDKit
Open-source cheminformatics and machine learning.
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 ROMolgetQueryMolecule () const
 
unsigned getMaxNumberBonds () const
 
unsigned getMaxNumberAtoms () const
 
bool checkIfMatchAndAppend (Seed &seed)
 

Public Attributes

ExecStatistics VerboseStatistics
 

Detailed Description

Definition at line 34 of file MaximumCommonSubgraph.h.

Constructor & Destructor Documentation

RDKit::FMCS::MaximumCommonSubgraph::MaximumCommonSubgraph ( const MCSParameters params)
RDKit::FMCS::MaximumCommonSubgraph::~MaximumCommonSubgraph ( )
inline

Definition at line 75 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 80 of file MaximumCommonSubgraph.h.

References checkIfMatchAndAppend(), and nanoClock().

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

Definition at line 78 of file MaximumCommonSubgraph.h.

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

Definition at line 77 of file MaximumCommonSubgraph.h.

Member Data Documentation

ExecStatistics RDKit::FMCS::MaximumCommonSubgraph::VerboseStatistics

Definition at line 71 of file MaximumCommonSubgraph.h.


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