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

Classes

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

Typedefs

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

Functions

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=0, match_V_t *match=0)
 
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=0)
 

Variables

const unsigned int NotSet = (unsigned int)-1
 

Typedef Documentation

typedef unsigned RDKit::FMCS::AtomIdx_t

Definition at line 17 of file Graph.h.

typedef unsigned long long RDKit::FMCS::BitSet

Definition at line 13 of file Composition2N.h.

typedef unsigned RDKit::FMCS::BondIdx_t

Definition at line 18 of file Graph.h.

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

Definition at line 20 of file Graph.h.

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

Definition at line 19 of file SubstructMatchCustom.h.

Definition at line 46 of file MatchTable.h.

Function Documentation

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 
)
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 
)

Variable Documentation

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