RDKit
Open-source cheminformatics and machine learning.
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RDKit::FMCS Namespace Reference

Classes

class  Composition2N
 
class  DuplicatedSeedCache
 
struct  ExecStatistics
 
class  Graph
 
class  MaximumCommonSubgraph
 
struct  MolFragment
 
struct  NewBond
 
class  Seed
 
class  SeedSet
 
class  SubstructureCache
 
struct  Target
 
struct  TargetMatch
 
class  TArray2D
 

Typedefs

typedef unsigned long long BitSet
 
typedef unsigned int AtomIdx_t
 
typedef unsigned int BondIdx_t
 
typedef boost::adjacency_list< boost::vecS, boost::vecS, boost::undirectedS, AtomIdx_t, BondIdx_tGraph_t
 
typedef TArray2D< boolMatchTable
 
typedef std::vector< std::pair< FMCS::Graph::vertex_descriptor, FMCS::Graph::vertex_descriptor > > match_V_t
 

Functions

RDKIT_FMCS_EXPORT bool 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=nullptr, match_V_t *match=nullptr)
 
RDKIT_FMCS_EXPORT bool 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=nullptr)
 

Variables

const unsigned int NotSet = std::numeric_limits<unsigned int>::max()
 

Typedef Documentation

◆ AtomIdx_t

Definition at line 20 of file Graph.h.

◆ BitSet

◆ BondIdx_t

Definition at line 21 of file Graph.h.

◆ Graph_t

typedef boost::adjacency_list<boost::vecS, boost::vecS, boost::undirectedS, AtomIdx_t, BondIdx_t> RDKit::FMCS::Graph_t

Definition at line 24 of file Graph.h.

◆ match_V_t

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

Definition at line 22 of file SubstructMatchCustom.h.

◆ MatchTable

Function Documentation

◆ SubstructMatchCustom()

RDKIT_FMCS_EXPORT 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 = nullptr )

◆ SubstructMatchCustomTable()

RDKIT_FMCS_EXPORT 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 = nullptr,
match_V_t * match = nullptr )

Variable Documentation

◆ NotSet

const unsigned int RDKit::FMCS::NotSet = std::numeric_limits<unsigned int>::max()

Definition at line 23 of file SubstructMatchCustom.h.

Referenced by RDKit::FMCS::TargetMatch::init().