CDPL::Chem::CIPConfigurationLabeler Class Reference

Assigns Cahn-Ingold-Prelog (CIP) configuration labels to stereogenic atoms and bonds of a molecular graph. More...

#include <CIPConfigurationLabeler.hpp>

Public Types
typedef std::shared_ptr< CIPConfigurationLabeler >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated CIPConfigurationLabeler instances. More...

Public Member Functions
	CIPConfigurationLabeler ()
	Constructs the CIPConfigurationLabeler instance without an associated molecular graph. More...
	CIPConfigurationLabeler (const MolecularGraph &molgraph)
	Constructs the CIPConfigurationLabeler instance and prepares it for molgraph. More...
	CIPConfigurationLabeler (const CIPConfigurationLabeler &labeler)
	Constructs a copy of the CIPConfigurationLabeler instance labeler. More...
	~CIPConfigurationLabeler ()
	Destructor. More...
void	setup (const MolecularGraph &molgraph)
	Prepares the labeler to assign CIP descriptors for the molecular graph molgraph. More...
unsigned int	getLabel (const Atom &atom)
	Returns the CIP descriptor of the stereogenic atom atom. More...
unsigned int	getLabel (const Bond &bond)
	Returns the CIP descriptor of the stereogenic bond bond. More...
CIPConfigurationLabeler &	operator= (const CIPConfigurationLabeler &labeler)
	Replaces the state of this labeler by a copy of the state of labeler. More...

Detailed Description

Assigns Cahn-Ingold-Prelog (CIP) configuration labels to stereogenic atoms and bonds of a molecular graph.

After calling setup() for a molecular graph the per-atom or per-bond CIP descriptor can be queried via the getLabel() overloads. The implementation is largely based on John Mayfield's Java implementation of the CIP sequence rules [CIPJM].

See also

Chem::CIPDescriptor

Since

1.1

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<CIPConfigurationLabeler> CDPL::Chem::CIPConfigurationLabeler::SharedPointer

A reference-counted smart pointer [SHPTR] for dynamically allocated CIPConfigurationLabeler instances.

Constructor & Destructor Documentation

CIPConfigurationLabeler() [1/3]

CDPL::Chem::CIPConfigurationLabeler::CIPConfigurationLabeler

(

)

Constructs the CIPConfigurationLabeler instance without an associated molecular graph.

CIPConfigurationLabeler() [2/3]

CDPL::Chem::CIPConfigurationLabeler::CIPConfigurationLabeler

(

const MolecularGraph &

molgraph

)

Constructs the CIPConfigurationLabeler instance and prepares it for molgraph.

Parameters

molgraph

The molecular graph to label.

CIPConfigurationLabeler() [3/3]

CDPL::Chem::CIPConfigurationLabeler::CIPConfigurationLabeler

(

const CIPConfigurationLabeler &

labeler

)

Constructs a copy of the CIPConfigurationLabeler instance labeler.

Parameters

labeler

The CIPConfigurationLabeler to copy.

~CIPConfigurationLabeler()

CDPL::Chem::CIPConfigurationLabeler::~CIPConfigurationLabeler

(

)

Destructor.

Member Function Documentation

setup()

void CDPL::Chem::CIPConfigurationLabeler::setup

(

const MolecularGraph &

molgraph

)

Prepares the labeler to assign CIP descriptors for the molecular graph molgraph.

Parameters

molgraph

The molecular graph to label.

getLabel() [1/2]

unsigned int CDPL::Chem::CIPConfigurationLabeler::getLabel

(

const Atom &

atom

)

Returns the CIP descriptor of the stereogenic atom atom.

Parameters

atom	The atom whose CIP descriptor is queried.

Returns

One of the Chem::CIPDescriptor values.

getLabel() [2/2]

unsigned int CDPL::Chem::CIPConfigurationLabeler::getLabel

(

const Bond &

bond

)

Returns the CIP descriptor of the stereogenic bond bond.

Parameters

bond	The bond whose CIP descriptor is queried.

Returns

One of the Chem::CIPDescriptor values.

operator=()

CIPConfigurationLabeler& CDPL::Chem::CIPConfigurationLabeler::operator=

(

const CIPConfigurationLabeler &

labeler

)

Replaces the state of this labeler by a copy of the state of labeler.

Parameters

labeler

The source CIPConfigurationLabeler.

Returns

A reference to itself.

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

• CIPConfigurationLabeler.hpp