Class to explore cyclic structure of molecules. More...
#include "boost/functional/hash.hpp"
#include "boost/optional/optional_fwd.hpp"
#include "Molassembler/IteratorRange.h"
#include "Molassembler/Types.h"
#include <functional>
#include <unordered_map>
Go to the source code of this file.
Data Structures | |
class | Scine::Molassembler::Cycles |
Wrapper class to make working with RDL in C++ more pleasant. More... | |
class | Scine::Molassembler::Cycles::AllCyclesIterator |
Iterator for all relevant cycles of the graph. More... | |
class | Scine::Molassembler::Cycles::UrfIdsCycleIterator |
Iterator for cycles of specific universal ring families. More... | |
Namespaces | |
Scine::Molassembler | |
Central library namespace. | |
Functions | |
boost::optional< unsigned > | Scine::Molassembler::smallestCycleContaining (AtomIndex atom, const Cycles &cycles) |
Yields the size of the smallest cycle containing an atom. More... | |
std::unordered_map< AtomIndex, unsigned > | Scine::Molassembler::makeSmallestCycleMap (const Cycles &cycleData) |
Creates a mapping from atom index to the size of the smallest cycle containing that index. More... | |
std::vector< AtomIndex > | Scine::Molassembler::makeRingIndexSequence (std::vector< BondIndex > edgeDescriptors) |
Create cycle vertex sequence from unordered edges. More... | |
std::vector< AtomIndex > | Scine::Molassembler::centralizeRingIndexSequence (std::vector< AtomIndex > ringIndexSequence, AtomIndex center) |
Centralize a cycle vertex sequence at a particular vertex. More... | |
unsigned | Scine::Molassembler::countPlanarityEnforcingBonds (const std::vector< BondIndex > &edgeSet, const Graph &graph) |
Count the number of planarity enforcing bonds. More... | |
Class to explore cyclic structure of molecules.