RDKit::FeatTrees Namespace Reference

Classes
struct	FeatTreeNode_t
struct	FeatTreeEdge_t
Typedefs
typedef std::set < unsigned int >	UINT_SET
typedef boost::property < FeatTreeNode_t, UINT_SET >	FeatTreeNode
typedef boost::property < FeatTreeEdge_t, unsigned int >	FeatTreeEdge
typedef boost::adjacency_list < boost::vecS, boost::vecS, boost::undirectedS, FeatTreeNode, FeatTreeEdge >	FeatTreeGraph
typedef boost::shared_ptr < FeatTreeGraph >	FeatTreeGraphSPtr
typedef boost::property_map < FeatTreeGraph, FeatTreeEdge_t > ::type	FeatTreeEdgePMap
typedef boost::property_map < FeatTreeGraph, FeatTreeNode_t > ::type	FeatTreeNodePMap
Functions
FeatTreeGraphSPtr	molToBaseTree (const ROMol &mol)
void	baseTreeToFeatTree (FeatTreeGraph &baseTree)
void	addRingsAndConnectors (const ROMol &mol, FeatTreeGraph &featGraph)
void	addRingRingBonds (const ROMol &mol, FeatTreeGraph &featGraph)
std::vector < unsigned int >	addNonringAtoms (const ROMol &mol, FeatTreeGraph &featGraph)
void	addBondsFromNonringAtoms (const ROMol &mol, FeatTreeGraph &featGraph, std::vector< unsigned int > &atomIndices)
void	addZeroNodes (FeatTreeGraph &featGraph)
void	replaceCycles (FeatTreeGraph &featGraph)

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Typedef Documentation

typedef boost::property<FeatTreeEdge_t,unsigned int> RDKit::FeatTrees::FeatTreeEdge

Definition at line 37 of file FeatTree.h.

typedef boost::property_map<FeatTreeGraph,FeatTreeEdge_t>::type RDKit::FeatTrees::FeatTreeEdgePMap

Definition at line 45 of file FeatTree.h.

typedef boost::adjacency_list< boost::vecS, boost::vecS, boost::undirectedS, FeatTreeNode, FeatTreeEdge > RDKit::FeatTrees::FeatTreeGraph

Definition at line 42 of file FeatTree.h.

typedef boost::shared_ptr<FeatTreeGraph> RDKit::FeatTrees::FeatTreeGraphSPtr

Definition at line 43 of file FeatTree.h.

typedef boost::property<FeatTreeNode_t,UINT_SET> RDKit::FeatTrees::FeatTreeNode

Definition at line 28 of file FeatTree.h.

typedef boost::property_map<FeatTreeGraph,FeatTreeNode_t>::type RDKit::FeatTrees::FeatTreeNodePMap

Definition at line 46 of file FeatTree.h.

typedef std::set<unsigned int> RDKit::FeatTrees::UINT_SET

Definition at line 19 of file FeatTree.h.

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Function Documentation

void RDKit::FeatTrees::addBondsFromNonringAtoms	(	const ROMol &	mol,
		FeatTreeGraph &	featGraph,
		std::vector< unsigned int > &	atomIndices
	)

std::vector<unsigned int> RDKit::FeatTrees::addNonringAtoms	(	const ROMol &	mol,
		FeatTreeGraph &	featGraph
	)

void RDKit::FeatTrees::addRingRingBonds	(	const ROMol &	mol,
		FeatTreeGraph &	featGraph
	)

void RDKit::FeatTrees::addRingsAndConnectors	(	const ROMol &	mol,
		FeatTreeGraph &	featGraph
	)

void RDKit::FeatTrees::addZeroNodes

(

FeatTreeGraph &

featGraph

)

void RDKit::FeatTrees::baseTreeToFeatTree

(

FeatTreeGraph &

baseTree

)

FeatTreeGraphSPtr RDKit::FeatTrees::molToBaseTree

(

const ROMol &

mol

)

void RDKit::FeatTrees::replaceCycles

(

FeatTreeGraph &

featGraph

)

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