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 ( )

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

Definition at line 80 of file MaximumCommonSubgraph.h.

References checkIfMatchAndAppend(), RDKit::MCS, and nanoClock().

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

Definition at line 78 of file MaximumCommonSubgraph.h.

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

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: