CDPL::Chem::CanonicalNumberingCalculator Class Reference

CanonicalNumberingCalculator. More...

#include <CanonicalNumberingCalculator.hpp>

Public Types
typedef std::function< std::size_t(const Atom &, const MolecularGraph &)>	HydrogenCountFunction

Public Member Functions
	CanonicalNumberingCalculator ()
	Constructs the CanonicalNumberingCalculator instance. More...
	CanonicalNumberingCalculator (const MolecularGraph &molgraph, Util::STArray &numbering)
	Constructs the CanonicalNumberingCalculator instance and performs a canonical numbering of the atoms in the molecular graph molgraph. More...
void	setAtomPropertyFlags (unsigned int flags)
	Allows to specify the set of atomic properties that has to be considered by the canonical numering algorithm. More...
unsigned int	getAtomPropertyFlags () const
	Returns the set of atomic properties that gets considered by the canonical numbering algorithm. More...
void	setBondPropertyFlags (unsigned int flags)
	Allows to specify the set of bond properties that has to be considered by the canonical numering algorithm. More...
unsigned int	getBondPropertyFlags () const
	Returns the set of bond properties that gets considered by the canonical numbering algorithm. More...
void	setHydrogenCountFunction (const HydrogenCountFunction &func)
const HydrogenCountFunction &	getHydrogenCountFunction ()
void	calculate (const MolecularGraph &molgraph, Util::STArray &numbering)
	Performs a canonical numbering of the atoms in the molecular graph molgraph. More...

Static Public Attributes
static constexpr unsigned int	DEF_ATOM_PROPERTY_FLAGS
	Specifies the default set of atomic properties considered by the canonical numbering algorithm. More...
static constexpr unsigned int	DEF_BOND_PROPERTY_FLAGS
	Specifies the default set of bond properties considered by the canonical numbering algorithm. More...

Detailed Description

CanonicalNumberingCalculator.

See also

[MCKAY]

Member Typedef Documentation

HydrogenCountFunction

typedef std::function<std::size_t(const Atom&, const MolecularGraph&)> CDPL::Chem::CanonicalNumberingCalculator::HydrogenCountFunction

Constructor & Destructor Documentation

CanonicalNumberingCalculator() [1/2]

CDPL::Chem::CanonicalNumberingCalculator::CanonicalNumberingCalculator

(

)

Constructs the CanonicalNumberingCalculator instance.

CanonicalNumberingCalculator() [2/2]

CDPL::Chem::CanonicalNumberingCalculator::CanonicalNumberingCalculator	(	const MolecularGraph &	molgraph,
		Util::STArray &	numbering
	)

Constructs the CanonicalNumberingCalculator instance and performs a canonical numbering of the atoms in the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to perform the canonical numbering.
numbering	An array that contains the calculated canonical atom labels. The labels are stored in the same order as the atoms appear in the atom list of the molecular graph (i.e. the canonical number of an atom is accessible via its index).

Member Function Documentation

setAtomPropertyFlags()

void CDPL::Chem::CanonicalNumberingCalculator::setAtomPropertyFlags

(

unsigned int

flags

)

Allows to specify the set of atomic properties that has to be considered by the canonical numering algorithm.

The flags argument is an OR combination of the constants defined in namespace Chem::AtomPropertyFlag. Supported property flags are:

• Chem::AtomPropertyFlag::TYPE
• Chem::AtomPropertyFlag::ISOTOPE
• Chem::AtomPropertyFlag::FORMAL_CHARGE
• Chem::AtomPropertyFlag::AROMATICITY
• Chem::AtomPropertyFlag::CONFIGURATION
• and Chem::AtomPropertyFlag::H_COUNT

Parameters

flags

The set of atomic properties to consider.

Note

The default set of atomic properties is specified by CanonicalNumberingCalculator::DEF_ATOM_PROPERTY_FLAGS.

getAtomPropertyFlags()

unsigned int CDPL::Chem::CanonicalNumberingCalculator::getAtomPropertyFlags

(

)

const

Returns the set of atomic properties that gets considered by the canonical numbering algorithm.

Returns

The set of considered atomic properties.

See also

setAtomPropertyFlags()

setBondPropertyFlags()

void CDPL::Chem::CanonicalNumberingCalculator::setBondPropertyFlags

(

unsigned int

flags

)

Allows to specify the set of bond properties that has to be considered by the canonical numering algorithm.

The flags argument is an OR combination of the constants defined in namespace Chem::BondPropertyFlag. Supported property flags are:

• Chem::BondPropertyFlag::ORDER
• Chem::BondPropertyFlag::CONFIGURATION
• and Chem::BondPropertyFlag::AROMATICITY

Parameters

flags

The set of bond properties to consider.

Note

The default set of bond properties is specified by CanonicalNumberingCalculator::DEF_BOND_PROPERTY_FLAGS.

getBondPropertyFlags()

unsigned int CDPL::Chem::CanonicalNumberingCalculator::getBondPropertyFlags

(

)

const

Returns the set of bond properties that gets considered by the canonical numbering algorithm.

Returns

The set of considered bond properties.

See also

setBondPropertyFlags()

setHydrogenCountFunction()

void CDPL::Chem::CanonicalNumberingCalculator::setHydrogenCountFunction

(

const HydrogenCountFunction &

func

)

getHydrogenCountFunction()

const HydrogenCountFunction& CDPL::Chem::CanonicalNumberingCalculator::getHydrogenCountFunction

(

)

calculate()

void CDPL::Chem::CanonicalNumberingCalculator::calculate	(	const MolecularGraph &	molgraph,
		Util::STArray &	numbering
	)

Performs a canonical numbering of the atoms in the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to perform the canonical numbering.
numbering	An array that contains the calculated canonical atom labels. The labels are stored in the same order as the atoms appear in the atom list of the molecular graph (i.e. the canonical number of an atom is accessible via its index).

Member Data Documentation

DEF_ATOM_PROPERTY_FLAGS

constexpr unsigned int CDPL::Chem::CanonicalNumberingCalculator::DEF_ATOM_PROPERTY_FLAGS

staticconstexpr

Initial value:

=
                AtomPropertyFlag::TYPE | AtomPropertyFlag::ISOTOPE | AtomPropertyFlag::FORMAL_CHARGE |
                AtomPropertyFlag::AROMATICITY | AtomPropertyFlag::CONFIGURATION | AtomPropertyFlag::H_COUNT

Specifies the default set of atomic properties considered by the canonical numbering algorithm.

DEF_BOND_PROPERTY_FLAGS

constexpr unsigned int CDPL::Chem::CanonicalNumberingCalculator::DEF_BOND_PROPERTY_FLAGS

staticconstexpr

Initial value:

=
                BondPropertyFlag::ORDER | BondPropertyFlag::AROMATICITY | BondPropertyFlag::CONFIGURATION

Specifies the default set of bond properties considered by the canonical numbering algorithm.

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

• CanonicalNumberingCalculator.hpp