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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_PATTERNATOMTYPER_HPP
30 #define CDPL_CHEM_PATTERNATOMTYPER_HPP
58 typedef std::vector<Pattern> PatternList;
59 typedef std::vector<std::size_t> SizeTypeArray;
74 bool all_matches =
true,
bool unique_matches =
false);
87 typedef std::pair<const Atom*, std::size_t> AtomLabelPair;
88 typedef std::vector<AtomLabelPair> LabeledAtomList;
90 const LabeledAtomList& getLabeledAtoms()
const;
94 std::size_t atomLabel;
97 LabeledAtomList labeledAtoms;
105 bool all_matches =
true,
bool unique_matches =
false);
144 void processPattern(
const Pattern& ptn, std::size_t ptn_idx);
145 bool processMatch(
const AtomMapping& mapping,
const Pattern& ptn, std::size_t ptn_idx);
148 PatternList patterns;
149 SizeTypeArray atomLabeling;
150 SizeTypeArray matchingPatternIndices;
157 #endif // CDPL_CHEM_PATTERNATOMTYPER_HPP
std::shared_ptr< MolecularGraph > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated MolecularGraph instances.
Definition: MolecularGraph.hpp:58
ConstPatternIterator end() const
Definition of the preprocessor macro CDPL_CHEM_API.
PatternAtomTyper & operator=(const PatternAtomTyper &typer)
const MolecularGraph::SharedPointer & getStructure() const
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
SubstructureSearch.
Definition: SubstructureSearch.hpp:64
boost::dynamic_bitset BitSet
A dynamic bitset class.
Definition: BitSet.hpp:46
void removePattern(std::size_t idx)
bool processAllMatches() const
PatternList::iterator PatternIterator
Definition: PatternAtomTyper.hpp:65
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the type CDPL::Util::BitSet.
ConstPatternIterator getPatternsBegin() const
std::size_t getPatternIndex(std::size_t idx) const
std::size_t getAtomLabel() const
A data type for the storage and lookup of arbitrary atom to atom mappings.
Definition: AtomMapping.hpp:54
std::size_t getPriority() const
PatternList::const_iterator ConstPatternIterator
Definition: PatternAtomTyper.hpp:64
void addPattern(const MolecularGraph::SharedPointer &structure, std::size_t atom_label=0, std::size_t priority=0, bool all_matches=true, bool unique_matches=false)
std::size_t getAtomLabel(std::size_t idx) const
Definition of the class CDPL::Chem::MolecularGraph.
void execute(const MolecularGraph &molgraph)
PatternAtomTyper.
Definition: PatternAtomTyper.hpp:52
void addPattern(const Pattern &ptn)
bool processUniqueMatchesOnly() const
bool hasAtomLabel(std::size_t idx) const
PatternAtomTyper(const PatternAtomTyper &typer)
The namespace of the Chemical Data Processing Library.
Definition: PatternAtomTyper.hpp:68
PatternIterator getPatternsEnd()
std::shared_ptr< PatternAtomTyper > SharedPointer
Definition: PatternAtomTyper.hpp:62
ConstPatternIterator begin() const
Definition of the class CDPL::Chem::SubstructureSearch.
const Pattern & getPattern(std::size_t idx) const
void removePattern(const PatternIterator &ptn_it)
std::size_t getNumPatterns() const
Pattern(const MolecularGraph::SharedPointer &structure, std::size_t atom_label=0, std::size_t priority=0, bool all_matches=true, bool unique_matches=false)
PatternIterator getPatternsBegin()
ConstPatternIterator getPatternsEnd() const