CDPL::Chem::BondOrderCalculator Class Reference

Perceives bond orders of a molecular graph from its 3D structure and atom connectivity. More...

#include <BondOrderCalculator.hpp>

Public Member Functions
	BondOrderCalculator ()
	Constructs the BondOrderCalculator instance. More...
	BondOrderCalculator (const MolecularGraph &molgraph, Util::STArray &orders, bool undef_only=true)
	Constructs the BondOrderCalculator instance and perceives the order of the bonds in the molecular graph molgraph. More...
void	undefinedOnly (bool undef_only)
	Allows to specify whether already defined bond orders should be left unchanged. More...
bool	undefinedOnly () const
	Tells whether or not only undefined bond orders have to be perceived. More...
void	calculate (const MolecularGraph &molgraph, Util::STArray &orders)
	Perceives the order of the bonds in the molecular graph molgraph from its 3D structure and atom connectivity. More...

Friends
class	BondMatchExpression

Detailed Description

Perceives bond orders of a molecular graph from its 3D structure and atom connectivity.

The calculator combines per-atom geometry analysis (linear, trigonal-planar, tetrahedral, ...), functional-group substructure matching, conjugated π-system detection, and free-valence accounting to assign single, double, or triple bonds. By default only bonds whose order is currently undefined are assigned; this can be toggled via undefinedOnly().

Constructor & Destructor Documentation

BondOrderCalculator() [1/2]

CDPL::Chem::BondOrderCalculator::BondOrderCalculator

(

)

Constructs the BondOrderCalculator instance.

BondOrderCalculator() [2/2]

CDPL::Chem::BondOrderCalculator::BondOrderCalculator	(	const MolecularGraph &	molgraph,
		Util::STArray &	orders,
		bool	undef_only = true
	)

Constructs the BondOrderCalculator instance and perceives the order of the bonds in the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to perceive the bond orders.
orders	An array containing the perceived bond orders. The orders are stored in the same sequence as the bonds appear in the input molecular graph, i.e. the order of a particular bond is accessible via its index in the molecular graph.
undef_only	Specifies whether or not to perceive only undefined (= unset) bond orders.

Member Function Documentation

undefinedOnly() [1/2]

void CDPL::Chem::BondOrderCalculator::undefinedOnly

(

bool

undef_only

)

Allows to specify whether already defined bond orders should be left unchanged.

Parameters

undef_only

Specifies whether or not to perceive only undefined (= unset) bond orders.

Note

The default setting is to perceive only the order of undefined bonds.

undefinedOnly() [2/2]

bool CDPL::Chem::BondOrderCalculator::undefinedOnly

(

)

const

Tells whether or not only undefined bond orders have to be perceived.

Returns

true if only undefined (= unset) bond orders are perceived, and false otherwise.

calculate()

void CDPL::Chem::BondOrderCalculator::calculate	(	const MolecularGraph &	molgraph,
		Util::STArray &	orders
	)

Perceives the order of the bonds in the molecular graph molgraph from its 3D structure and atom connectivity.

Parameters

molgraph	The molecular graph for which to perceive the bond orders.
orders	An array containing the perceived bond orders. The orders are stored in the same sequence as the bonds appear in the input molecular graph, i.e. the order of a particular bond is accessible via its index in the molecular graph.

Friends And Related Function Documentation

BondMatchExpression

friend class BondMatchExpression

friend

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

• BondOrderCalculator.hpp