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_t >	Graph_t
typedef TArray2D< bool >	MatchTable
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

typedef unsigned int RDKit::FMCS::AtomIdx_t

Definition at line 20 of file Graph.h.

BitSet

typedef unsigned long long RDKit::FMCS::BitSet

Definition at line 14 of file Composition2N.h.

BondIdx_t

typedef unsigned int RDKit::FMCS::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

typedef TArray2D<bool> RDKit::FMCS::MatchTable

Definition at line 48 of file MatchTable.h.

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().