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


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


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


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)


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