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 41 of file MaximumCommonSubgraph.h.

Constructor & Destructor Documentation

◆ MaximumCommonSubgraph()

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

◆ ~MaximumCommonSubgraph()

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

Definition at line 82 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 RDKit::FMCS::MaximumCommonSubgraph::getMaxNumberAtoms ( ) const
inline

Definition at line 87 of file MaximumCommonSubgraph.h.

◆ getMaxNumberBonds()

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

Definition at line 85 of file MaximumCommonSubgraph.h.

◆ getQueryMolecule()

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

Definition at line 84 of file MaximumCommonSubgraph.h.

Member Data Documentation

◆ VerboseStatistics

ExecStatistics RDKit::FMCS::MaximumCommonSubgraph::VerboseStatistics

Definition at line 78 of file MaximumCommonSubgraph.h.


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