RDKit
Open-source cheminformatics and machine learning.
SubstructMatchCustom.h File Reference
#include <vector>
#include "FMCS.h"
#include "Graph.h"
#include "MatchTable.h"

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Namespaces

 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 
 RDKit::FMCS
 

Typedefs

typedef std::vector< std::pair< FMCS::Graph::vertex_descriptor, FMCS::Graph::vertex_descriptor > > RDKit::FMCS::match_V_t
 

Functions

bool RDKit::FMCS::SubstructMatchCustomTable (const FMCS::Graph &target, const ROMol &target_mol, const FMCS::Graph &query, const ROMol &querySrc, const MatchTable &atomMatchTable, const MatchTable &bondMatchTable, const MCSParameters *parameters=0, match_V_t *match=0)
 
bool RDKit::FMCS::SubstructMatchCustom (const FMCS::Graph &target, const ROMol &mol, const FMCS::Graph &query, const ROMol &querySrc, MCSAtomCompareFunction atomCompare, MCSBondCompareFunction bondCompare, MCSFinalMatchCheckFunction finalCompare, const MCSAtomCompareParameters &acp, const MCSBondCompareParameters &bcp, void *user_data, match_V_t *match=0)
 

Variables

const unsigned int RDKit::FMCS::NotSet = (unsigned int)-1