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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_ATOMSSSRRINGSIZEMATCHEXPRESSION_HPP
30 #define CDPL_CHEM_ATOMSSSRRINGSIZEMATCHEXPRESSION_HPP
52 template <
typename MatchFunc>
68 ringSize(ring_size) {}
99 template <
typename MatchFunc>
119 #endif // CDPL_CHEM_ATOMSSSRRINGSIZEMATCHEXPRESSION_HPP
std::shared_ptr< AtomSSSRRingSizeMatchExpression > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated AtomSSSRRingSizeMatchExpression i...
Definition: AtomSSSRRingSizeMatchExpression.hpp:60
Declaration of functions that operate on Chem::MolecularGraph instances.
ConstElementIterator getElementsBegin() const
Returns a constant iterator over the pointed-to objects that points to the beginning of the array.
Definition: IndirectArray.hpp:448
CDPL_CHEM_API const FragmentList::SharedPointer & getSSSR(const MolecularGraph &molgraph)
Atom.
Definition: Atom.hpp:52
Fragment.
Definition: Fragment.hpp:52
MolecularGraph.
Definition: MolecularGraph.hpp:52
A safe, type checked container for arbitrary data of variable type.
Definition: Any.hpp:59
ConstElementIterator getElementsEnd() const
Returns a constant iterator over the pointed-to objects that points to the end of the array.
Definition: IndirectArray.hpp:462
StorageType::const_iterator ConstElementIterator
A constant random access iterator used to iterate over the elements of the array.
Definition: Array.hpp:125
bool operator()(const Atom &query_atom, const MolecularGraph &query_molgraph, const Atom &target_atom, const MolecularGraph &target_molgraph, const Base::Any &aux_data) const
Checks whether a ring in the SSSR of target_molgraph that contains target_atom matches the query ring...
Definition: AtomSSSRRingSizeMatchExpression.hpp:100
A data type for the storage of Chem::Fragment objects.
Definition: FragmentList.hpp:49
A generic boolean expression interface for the implementation of query/target object equivalence test...
Definition: MatchExpression.hpp:75
Definition of the class CDPL::Chem::MatchExpression.
The namespace of the Chemical Data Processing Library.
AtomSSSRRingSizeMatchExpression(std::size_t ring_size)
Constructs an AtomSSSRRingSizeMatchExpression instance for the specified query ring size.
Definition: AtomSSSRRingSizeMatchExpression.hpp:67
std::size_t getNumAtoms() const
Returns the number of atoms.
bool containsAtom(const Atom &atom) const
Tells whether the specified atom is part of this fragment.
AtomSSSRRingSizeMatchExpression.
Definition: AtomSSSRRingSizeMatchExpression.hpp:54