GraphAlgorithms.h File Reference

Algorithms to help in the interpretation of the molecular graph. More...

#include "Utils/Geometry/ElementTypes.h"
#include "Types.h"
#include "boost/functional/hash.hpp"
#include <unordered_map>
#include <vector>
#include <memory>
#include <limits>

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Data Structures
struct	Scine::Molassembler::PredecessorMap
struct	Scine::Molassembler::EditCost
	Base class for edit cost functors for graph edit distance methods. More...
struct	Scine::Molassembler::FuzzyCost
	Fuzzy-matching cost function that prefers element substitutions to alterations. More...
struct	Scine::Molassembler::ElementsConservedCost
	Element type conserving cost function, really allowing only edge alterations. More...
struct	Scine::Molassembler::MinimalGraphEdits
	Result type for single-pair graph edit distance calculation. More...
struct	Scine::Molassembler::MinimalGraphEdits::VertexEdit
	Type for non-zero cost vertex edits in the result set. More...
struct	Scine::Molassembler::MinimalGraphEdits::EdgeEdit
	Type for non-zero cost edge edits in the result set. More...
struct	Scine::Molassembler::MinimalReactionEdits
	Aggregate for multiple-graph graph edit distance. More...
struct	Scine::Molassembler::MinimalReactionEdits::VertexEdit
	Type for non-zero cost vertex edits in the result set. More...
struct	Scine::Molassembler::MinimalReactionEdits::EdgeEdit
	Type for non-zero cost edge edits in the result set. More...

Namespaces
	Scine::Molassembler
	Central library namespace.

Typedefs
using	Scine::Molassembler::GraphList = std::vector< std::reference_wrapper< Graph >>
	Input type for multiple graphs.

Functions
std::vector< unsigned >	Scine::Molassembler::distance (AtomIndex source, const Graph &graph)
	Calculates the graph distance from a single atom index to all others. More...
PredecessorMap	Scine::Molassembler::shortestPaths (AtomIndex source, const Graph &graph)
	Generates shortest paths to each vertex in a graph. More...
MinimalGraphEdits	Scine::Molassembler::minimalEdits (const Graph &a, const Graph &b, const EditCost &cost=FuzzyCost{})
	Graph edit distance calculation. More...
MinimalReactionEdits	Scine::Molassembler::reactionEdits (const GraphList &lhsGraphs, const GraphList &rhsGraphs)
	Graph edit distance calculation for reactions. More...
std::string	Scine::Molassembler::reactionGraphvizSvg (const GraphList &lhs, const GraphList &rhs, const MinimalReactionEdits &edits)

Detailed Description

Algorithms to help in the interpretation of the molecular graph.

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.