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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_KEKULESTRUCTURECALCULATOR_HPP
30 #define CDPL_CHEM_KEKULESTRUCTURECALCULATOR_HPP
84 void defineNbrBondOrders(
const Atom& atom);
85 void getConnectedUndefBonds(
const Atom& atom);
87 typedef std::vector<const Bond*> BondList;
90 std::size_t startAtomIdx;
92 BondList conctdUndefBonds;
97 #endif // CDPL_CHEM_KEKULESTRUCTURECALCULATOR_HPP
Definition of the preprocessor macro CDPL_CHEM_API.
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
boost::dynamic_bitset BitSet
A dynamic bitset class.
Definition: BitSet.hpp:46
Atom.
Definition: Atom.hpp:52
KekuleStructureCalculator.
Definition: KekuleStructureCalculator.hpp:54
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the type CDPL::Util::BitSet.
Definition of the class CDPL::Util::Array.
KekuleStructureCalculator(const MolecularGraph &molgraph, Util::STArray &orders)
Constructs the KekuleStructureCalculator instance and calculates an alternating single/double bond pa...
The namespace of the Chemical Data Processing Library.
Array< std::size_t > STArray
An array of unsigned integers of type std::size_t.
Definition: Array.hpp:567
void calculate(const MolecularGraph &molgraph, Util::STArray &orders)
Calculates an alternating single/double bond pattern for all undefined bonds of the molecular graph m...
KekuleStructureCalculator()
Constructs the KekuleStructureCalculator instance.