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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_PATTERNBASEDTAUTOMERIZATIONRULE_HPP
30 #define CDPL_CHEM_PATTERNBASEDTAUTOMERIZATIONRULE_HPP
76 template <
typename Iter>
79 structPatterns.push_back(pattern);
81 patternBondChangeLists.resize(patternBondChangeLists.size() + 1);
83 std::copy(bond_chgs_beg, bond_chgs_end, std::back_inserter(patternBondChangeLists.back()));
101 bool applyTransformation(
Molecule& tautomer);
109 typedef std::vector<BondOrderChange> BondOrderChangeList;
110 typedef std::vector<BondOrderChangeList> BondOrderChangeListArray;
111 typedef std::vector<MolecularGraph::SharedPointer> StructPatternList;
112 typedef std::vector<SubstructureSearch::SharedPointer> SubstructureSearchList;
113 typedef std::vector<Util::BitSet*> BitSetList;
117 StructPatternList structPatterns;
118 StructPatternList excludePatterns;
119 BondOrderChangeListArray patternBondChangeLists;
120 SubstructureSearchList patternSubSearchList;
121 SubstructureSearchList excludeSubSearchList;
123 std::size_t currPatternIdx;
124 std::size_t currMappingIdx;
126 BitSetList excludeMatches;
132 #endif // CDPL_CHEM_PATTERNBASEDTAUTOMERIZATIONRULE_HPP
std::shared_ptr< MolecularGraph > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated MolecularGraph instances.
Definition: MolecularGraph.hpp:58
std::shared_ptr< TautomerizationRule > SharedPointer
Definition: TautomerizationRule.hpp:53
Definition of the class CDPL::Util::ObjectStack.
Definition of the class CDPL::Chem::TautomerizationRule.
Definition of the preprocessor macro CDPL_CHEM_API.
void addExcludePatterns(const PatternBasedTautomerizationRule &rule)
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
TautomerizationRule::SharedPointer clone() const
SubstructureSearch.
Definition: SubstructureSearch.hpp:64
std::size_t atom1ID
Definition: PatternBasedTautomerizationRule.hpp:65
PatternBasedTautomerizationRule(const PatternBasedTautomerizationRule &rule)
PatternBasedTautomerizationRule(unsigned int rule_id)
void clearExcludePatterns()
boost::dynamic_bitset BitSet
A dynamic bitset class.
Definition: BitSet.hpp:46
long orderChange
Definition: PatternBasedTautomerizationRule.hpp:67
bool setup(MolecularGraph &parent_molgraph)
Atom.
Definition: Atom.hpp:52
std::size_t atom2ID
Definition: PatternBasedTautomerizationRule.hpp:66
std::shared_ptr< PatternBasedTautomerizationRule > SharedPointer
Definition: PatternBasedTautomerizationRule.hpp:60
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the type CDPL::Util::BitSet.
Molecule.
Definition: Molecule.hpp:49
A data type for the storage and lookup of arbitrary atom to atom mappings.
Definition: AtomMapping.hpp:54
PatternBasedTautomerizationRule.
Definition: PatternBasedTautomerizationRule.hpp:57
Definition of the class CDPL::Chem::MolecularGraph.
A data type for the storage and lookup of arbitrary bond to bond mappings.
Definition: BondMapping.hpp:54
bool generate(Molecule &tautomer)
Generates the next tautomer.
PatternBasedTautomerizationRule & operator=(const PatternBasedTautomerizationRule &rule)
The namespace of the Chemical Data Processing Library.
Definition: PatternBasedTautomerizationRule.hpp:63
Definition of the class CDPL::Chem::SubstructureSearch.
std::shared_ptr< SubstructureSearch > SharedPointer
Definition: SubstructureSearch.hpp:73
TautomerizationRule.
Definition: TautomerizationRule.hpp:50
void addTransformationPattern(const MolecularGraph::SharedPointer &pattern, Iter bond_chgs_beg, Iter bond_chgs_end)
Definition: PatternBasedTautomerizationRule.hpp:77
unsigned int getID() const
void addExcludePattern(const MolecularGraph::SharedPointer &pattern)