CDPL::Chem::HashCodeCalculator Class Reference

HashCodeCalculator. More...

#include <HashCodeCalculator.hpp>

Classes
class	DefAtomHashSeedFunctor
	The default functor for the generation of atom hash seeds. More...
class	DefBondHashSeedFunctor
	The default functor for the generation of bond hash seeds. More...

Public Types
typedef std::function< std::uint64_t(const Atom &)>	AtomHashSeedFunction
	Type of the generic functor class used to store user-defined functions or function objects for the generation of initial atom hash codes. More...
typedef std::function< std::uint64_t(const Bond &)>	BondHashSeedFunction
	Type of the generic functor class used to store user-defined functions or function objects for the generation of initial bond hash codes. More...

Public Member Functions
	HashCodeCalculator ()
	Constructs the HashCodeCalculator instance. More...
	HashCodeCalculator (const MolecularGraph &molgraph)
	Constructs the HashCodeCalculator instance and calculates the hash code of the molecular graph molgraph. More...
void	setAtomHashSeedFunction (const AtomHashSeedFunction &func)
	Allows to specify a custom function for the generation of initial atom hash codes. More...
void	setBondHashSeedFunction (const BondHashSeedFunction &func)
	Allows to specify a custom function for the generation of initial bond hash codes. More...
void	includeGlobalStereoFeatures (bool include)
	Allows to specify whether or not global stereochemical features shall have an influence on the calculated hash codes. More...
bool	globalStereoFeaturesIncluded () const
	Tells whether or not global stereochemical features influence the calculated hash codes. More...
std::uint64_t	calculate (const MolecularGraph &molgraph)
	Calculates the hash code of the molecular graph molgraph. More...
std::uint64_t	getResult () const
	Returns the result of the last hash code calculation. More...

Static Public Attributes
static constexpr unsigned int	DEF_ATOM_PROPERTY_FLAGS
	Specifies the default set of atomic properties considered in the generation of initial atom hash codes by HashCodeCalculator::DefAtomHashSeedFunction. More...
static constexpr unsigned int	DEF_BOND_PROPERTY_FLAGS
	Specifies the default set of bond properties considered in the generation of initial bond hash codes by HashCodeCalculator::DefBondHashSeedFunction. More...

Detailed Description

HashCodeCalculator.

See also

[MHASH]

Member Typedef Documentation

AtomHashSeedFunction

typedef std::function<std::uint64_t(const Atom&)> CDPL::Chem::HashCodeCalculator::AtomHashSeedFunction

Type of the generic functor class used to store user-defined functions or function objects for the generation of initial atom hash codes.

Functions or function objects for the generation of atom hash seeds are required to take the atom (as a const reference to Chem::Atom) as argument and return the hash seed as an integer of type std::uint64_t (see [FUNWRP]).

BondHashSeedFunction

typedef std::function<std::uint64_t(const Bond&)> CDPL::Chem::HashCodeCalculator::BondHashSeedFunction

Type of the generic functor class used to store user-defined functions or function objects for the generation of initial bond hash codes.

Functions or function objects for the generation of bond hash seeds are required to take the bond (as a const reference to Chem::Bond) as argument and return the hash seed as an integer of type std::uint64_t (see [FUNWRP]).

Constructor & Destructor Documentation

HashCodeCalculator() [1/2]

CDPL::Chem::HashCodeCalculator::HashCodeCalculator

(

)

Constructs the HashCodeCalculator instance.

HashCodeCalculator() [2/2]

CDPL::Chem::HashCodeCalculator::HashCodeCalculator

(

const MolecularGraph &

molgraph

)

Constructs the HashCodeCalculator instance and calculates the hash code of the molecular graph molgraph.

The calculated hash code can be retrieved by a call to getResult().

Parameters

molgraph

The molecular graph for which the hash code has to be calculated.

Member Function Documentation

setAtomHashSeedFunction()

void CDPL::Chem::HashCodeCalculator::setAtomHashSeedFunction

(

const AtomHashSeedFunction &

func

)

Allows to specify a custom function for the generation of initial atom hash codes.

Parameters

func	A HashCodeCalculator::AtomHashSeedFunction instance that wraps the target function.

Note

By default, atom hash seeds are generated by HashCodeCalculator::DefAtomHashSeedFunctor.

setBondHashSeedFunction()

void CDPL::Chem::HashCodeCalculator::setBondHashSeedFunction

(

const BondHashSeedFunction &

func

)

Allows to specify a custom function for the generation of initial bond hash codes.

Parameters

func	A HashCodeCalculator::BondHashSeedFunction instance that wraps the target function.

Note

By default, bond hash seeds are generated by HashCodeCalculator::DefBondHashSeedFunctor.

includeGlobalStereoFeatures()

void CDPL::Chem::HashCodeCalculator::includeGlobalStereoFeatures

(

bool

include

)

Allows to specify whether or not global stereochemical features shall have an influence on the calculated hash codes.

When global stereochemical features are considered, the hash code of a molecular graph will not only depend on basic atom and bond properties but also on additional stereochemical characteristics like the relative spatial arrangement of substituents. The mutual spatial arrangement of substituents may be the only feature that allows the differentiation of stereoisomers with a plane of symmetry. Diastereoisomers like cis-1,4-Cyclohexanediol and trans-1,4-Cyclohexanediol are typical examples for such corner cases.

Parameters

include

If true, global stereochemical features will be considered and get ignored otherwise.

Note

By default, global stereochemical features are included in the hash code calculation.

globalStereoFeaturesIncluded()

bool CDPL::Chem::HashCodeCalculator::globalStereoFeaturesIncluded

(

)

const

Tells whether or not global stereochemical features influence the calculated hash codes.

Returns

true if global stereochemical features of a molecular graph are considered, and false otherwise.

See also

includeGlobalStereoFeatures()

calculate()

std::uint64_t CDPL::Chem::HashCodeCalculator::calculate

(

const MolecularGraph &

molgraph

)

Calculates the hash code of the molecular graph molgraph.

Parameters

molgraph

The molecular graph for which to calculate the hash code.

Returns

The hash code of the molecular graph molgraph.

getResult()

std::uint64_t CDPL::Chem::HashCodeCalculator::getResult

(

)

const

Returns the result of the last hash code calculation.

Returns

The result of the last hash code calculation, or zero if a calculation has not yet been performed.

Member Data Documentation

DEF_ATOM_PROPERTY_FLAGS

constexpr unsigned int CDPL::Chem::HashCodeCalculator::DEF_ATOM_PROPERTY_FLAGS

staticconstexpr

Initial value:

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

Specifies the default set of atomic properties considered in the generation of initial atom hash codes by HashCodeCalculator::DefAtomHashSeedFunction.

DEF_BOND_PROPERTY_FLAGS

constexpr unsigned int CDPL::Chem::HashCodeCalculator::DEF_BOND_PROPERTY_FLAGS

staticconstexpr

Initial value:

=
                BondPropertyFlag::ORDER | BondPropertyFlag::TOPOLOGY |
                BondPropertyFlag::AROMATICITY | BondPropertyFlag::CIP_CONFIGURATION

Specifies the default set of bond properties considered in the generation of initial bond hash codes by HashCodeCalculator::DefBondHashSeedFunction.

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

• HashCodeCalculator.hpp