RankingTree.h File Reference

IUPAC-like ranking of substituents at atoms. More...

#include "boost/variant.hpp"
#include "Molassembler/Detail/BuildTypeSwitch.h"
#include "Molassembler/AtomStereopermutator.h"
#include "Molassembler/Modeling/BondDistance.h"
#include "Molassembler/BondStereopermutator.h"
#include "Molassembler/Log.h"
#include "Molassembler/Molecule.h"
#include "Molassembler/Molecule/OrderDiscoveryHelper.h"
#include "Molassembler/Temple/Adaptors/AllPairs.h"

Include dependency graph for RankingTree.h:

Go to the source code of this file.

Data Structures
class	Scine::Molassembler::RankingTree
	Central class for unified IUPAC-like ranking of organic and inorganic structures. More...
struct	Scine::Molassembler::RankingTree::VertexData
	Data class that sets which supplementary data is stored for a tree vertex. More...
struct	Scine::Molassembler::RankingTree::EdgeData
	Data class that sets which supplementary data is stored for a tree edge. More...
struct	Scine::Molassembler::RankingTree::JunctionInfo
	Data class to store junction vertex and paths from the source vertices. More...

Namespaces
	Scine::Molassembler
	Central library namespace.

Detailed Description

IUPAC-like ranking of substituents at atoms.

Copyright

This code is licensed under the 3-clause BSD license. Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. Centerpoint of library ranking algorithm. Implements the RankingTree class, which can be instantiated on any atomic index in a Molecule, which splits the Molecule into an acyclic tree. That tree can then be used to rank that atom's direct substituents according to IUPAC-like sequence rules.