RDKit::CIPLabeler::Digraph Class Reference

#include <Digraph.h>

Public Member Functions
	Digraph ()=delete
	Digraph (const Digraph &)=delete
Digraph &	operator= (const Digraph &)=delete
	Digraph (const CIPMol &mol, Atom *atom, bool atropsomerMode=false)
const CIPMol &	getMol () const
Node *	getOriginalRoot () const
Node *	getCurrentRoot () const
int	getNumNodes () const
std::vector< Node * >	getNodes (Atom *atom) const
Atom *	getRule6Ref () const
void	setRule6Ref (Atom *ref)
void	changeRoot (Node *newroot)
void	expand (Node *beg)
Node &	addNode (std::vector< char > &&visit, Atom *atom, boost::rational< int > &&frac, int dist, int flags)

Detailed Description

A class to hold directed acyclic graphs representing the molecule.

The root of the DAG is one of the foci of the configuration for which the label is being calculated. The tmproot may be set to other nodes that may become relevant in the calculation.

Definition at line 46 of file Digraph.h.

Constructor & Destructor Documentation

Digraph() [1/3]

RDKit::CIPLabeler::Digraph::Digraph ( )

delete

Digraph() [2/3]

RDKit::CIPLabeler::Digraph::Digraph ( const Digraph &  )

delete

Digraph() [3/3]

RDKit::CIPLabeler::Digraph::Digraph	(	const CIPMol &	mol,
		Atom *	atom,
		bool	atropsomerMode = false
	)

Member Function Documentation

addNode()

Node & RDKit::CIPLabeler::Digraph::addNode	(	std::vector< char > &&	visit,
		Atom *	atom,
		boost::rational< int > &&	frac,
		int	dist,
		int	flags
	)

changeRoot()

void RDKit::CIPLabeler::Digraph::changeRoot

(

Node *

newroot

)

Sets the root node of this digraph by flipping the directions of edges as required.

This is more efficient than building a new Digraph, but is only valid for neighboring Nodes.

Parameters

newroot

the new root

expand()

void RDKit::CIPLabeler::Digraph::expand

(

Node *

beg

)

getCurrentRoot()

Node * RDKit::CIPLabeler::Digraph::getCurrentRoot

(

)

const

getMol()

const CIPMol & RDKit::CIPLabeler::Digraph::getMol

(

)

const

getNodes()

std::vector< Node * > RDKit::CIPLabeler::Digraph::getNodes

(

Atom *

atom

)

const

Get all nodes which refer to atom in order of distance from the root.

getNumNodes()

int RDKit::CIPLabeler::Digraph::getNumNodes

(

)

const

getOriginalRoot()

Node * RDKit::CIPLabeler::Digraph::getOriginalRoot

(

)

const

getRule6Ref()

Atom * RDKit::CIPLabeler::Digraph::getRule6Ref

(

)

const

Access the reference atom for Rule 6 (if one is set).

operator=()

Digraph & RDKit::CIPLabeler::Digraph::operator= ( const Digraph &  )

delete

setRule6Ref()

void RDKit::CIPLabeler::Digraph::setRule6Ref

(

Atom *

ref

)

Used exclusively for Rule 6, we set one atom as the reference.

Parameters

ref	reference atom

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The documentation for this class was generated from the following file:

• Digraph.h