nuri::RingSetsFinder< MoleculeLike > Class Template Reference

Wrapper class of the common routines of find_sssr() and find_relevant_rings(). More...

#include <nuri/algo/rings.h>

Public Member Functions
	RingSetsFinder (const MoleculeLike &mol, int max_size=-1)
	Construct a new Rings Finder object.
	RingSetsFinder (const RingSetsFinder &)=delete
RingSetsFinder &	operator= (const RingSetsFinder &)=delete
	RingSetsFinder (RingSetsFinder &&) noexcept
RingSetsFinder &	operator= (RingSetsFinder &&) noexcept
	~RingSetsFinder () noexcept
Rings	find_relevant_rings () const
	Find the relevant rings of the molecule.
Rings	find_sssr () const
	Find the SSSR of the molecule.

Detailed Description

template<class MoleculeLike>
class nuri::RingSetsFinder< MoleculeLike >

Wrapper class of the common routines of find_sssr() and find_relevant_rings().

See also

nuri::find_relevant_rings(), nuri::find_sssr()

Formally, SSSR (smallest set of smallest rings) is a minimum cycle basis of the molecular graph. As discussed in many literatures, there is no unique SSSR for a given molecular graph (even for simple molecules such as 2-oxabicyclo[2.2.2]octane), and the SSSR is often counter-intuitive. For example, the SSSR of cubane (although unique, due to symmetry reasons) contains only five rings, which is not most chemists would expect.

On the other hand, union of all SSSRs, sometimes called the relevant rings in the literatures, is unique for a given molecule, and is the "all smallest rings" of the molecule, chemically speaking. It is more appropriate for most applications than SSSR.

We provide two functions along with this class to find the relevant rings and SSSR, respectively. If both are needed, it is recommended to construct this class first, and call find_relevant_rings() and find_sssr() member functions instead of calling the free functions directly.

This is based on the algorithm described in the following paper: Vismara, P. Electron. J. Comb. 1997, 4 (1), R9. DOI: 10.37236/1294

Time complexity: theoretically \(\mathcal{O}(\nu E^3)\), where \(\nu = \mathcal{O}(E)\) is size of SSSR. For most molecules, however, this is \(\mathcal{O}(V^3)\).

Constructor & Destructor Documentation

RingSetsFinder() [1/3]

template<class MoleculeLike>

nuri::RingSetsFinder< MoleculeLike >::RingSetsFinder ( const MoleculeLike & mol, int max_size = -1 )

explicit

Construct a new Rings Finder object.

Parameters

mol	A molecule.
max_size	Maximum size of the rings to be found. If negative, all rings are found.

RingSetsFinder() [2/3]

template<class MoleculeLike>

nuri::RingSetsFinder< MoleculeLike >::RingSetsFinder ( const RingSetsFinder< MoleculeLike > & )

delete

RingSetsFinder() [3/3]

template<class MoleculeLike>

nuri::RingSetsFinder< MoleculeLike >::RingSetsFinder ( RingSetsFinder< MoleculeLike > && )

noexcept

~RingSetsFinder()

template<class MoleculeLike>

nuri::RingSetsFinder< MoleculeLike >::~RingSetsFinder ( )

noexcept

Member Function Documentation

find_relevant_rings()

template<class MoleculeLike>

Rings nuri::RingSetsFinder< MoleculeLike >::find_relevant_rings

(

)

const

Find the relevant rings of the molecule.

Returns

The relevant rings of the molecule.

See also

nuri::find_relevant_rings()

find_sssr()

template<class MoleculeLike>

Rings nuri::RingSetsFinder< MoleculeLike >::find_sssr

(

)

const

Find the SSSR of the molecule.

Returns

The smallest set of smallest rings (SSSR) of the molecule.

See also

nuri::find_sssr()

Note

This function does not guarantee that the returned set is unique, nor that the result is reproducible even for the same molecule.

operator=() [1/2]

template<class MoleculeLike>

RingSetsFinder & nuri::RingSetsFinder< MoleculeLike >::operator= ( const RingSetsFinder< MoleculeLike > & )

delete

operator=() [2/2]

template<class MoleculeLike>

RingSetsFinder & nuri::RingSetsFinder< MoleculeLike >::operator= ( RingSetsFinder< MoleculeLike > && )

noexcept

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

• include/nuri/algo/rings.h