rings.h File Reference

#include "nuri/core/molecule.h"

Include dependency graph for rings.h:

Go to the source code of this file.

Classes
class	nuri::RingSetsFinder< MoleculeLike >
	Wrapper class of the common routines of find_sssr() and find_relevant_rings(). More...

Namespaces
namespace	nuri

Typedefs
using	nuri::Rings = std::vector<std::vector<int>>

Functions
std::pair< Rings, bool >	nuri::find_all_rings (const Molecule &mol, int max_size=-1)
	Find all elementary cycles in the molecular graph.
std::pair< Rings, bool >	nuri::find_all_rings (const Substructure &sub, int max_size=-1)
	Find all elementary cycles in the substructure.
std::pair< Rings, bool >	nuri::find_all_rings (const ConstSubstructure &sub, int max_size=-1)
	Find all elementary cycles in the substructure.
template<class MoleculeLike>
	nuri::RingSetsFinder (const MoleculeLike &, int) -> RingSetsFinder< MoleculeLike >
Rings	nuri::find_relevant_rings (const Molecule &mol, int max_size=-1)
	Find union of the all SSSRs in the molecular graph.
Rings	nuri::find_relevant_rings (const Substructure &sub, int max_size=-1)
	Find union of the all SSSRs in the substructure.
Rings	nuri::find_relevant_rings (const ConstSubstructure &sub, int max_size=-1)
	Find union of the all SSSRs in the substructure.
Rings	nuri::find_sssr (const Molecule &mol, int max_size=-1)
	Find a smallest set of smallest rings (SSSR) of the molecular graph.
Rings	nuri::find_sssr (const Substructure &sub, int max_size=-1)
	Find a smallest set of smallest rings (SSSR) of the substructure.
Rings	nuri::find_sssr (const ConstSubstructure &sub, int max_size=-1)
	Find a smallest set of smallest rings (SSSR) of the substructure.