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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_CIPPRIORITYCALCULATOR_HPP
30 #define CDPL_CHEM_CIPPRIORITYCALCULATOR_HPP
91 AtomNode* allocNode(std::size_t
p);
93 typedef std::vector<AtomNode*> NodeList;
101 void addNbrNode(AtomNode*);
103 void setNewPriority(std::size_t);
105 void updateNbrList();
106 void updatePriority();
108 void setPriority(std::size_t
p);
110 std::size_t getPriority()
const;
131 std::size_t priority;
132 std::size_t newPriority;
139 NodeList expAtomNodes;
145 #endif // CDPL_CHEM_CIPPRIORITYCALCULATOR_HPP
const unsigned int p
Specifies that the stereocenter has p configuration.
Definition: CIPDescriptor.hpp:121
Definition of the class CDPL::Util::ObjectStack.
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.
bool operator()(const AtomNode *, const AtomNode *) const
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the class CDPL::Util::Array.
CIPPriorityCalculator.
Definition: CIPPriorityCalculator.hpp:54
bool operator()(const AtomNode *, const AtomNode *) const
Definition: CIPPriorityCalculator.hpp:125
Definition: CIPPriorityCalculator.hpp:119
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
Definition: CIPPriorityCalculator.hpp:113
void calculate(const MolecularGraph &molgraph, Util::STArray &priorities)
Calculates the topological CIP priorities of the atoms in the molecular graph molgraph.
bool operator()(const AtomNode *, const AtomNode *) const
CIPPriorityCalculator()
Constructs the CIPPriorityCalculator instance.
CIPPriorityCalculator(const MolecularGraph &molgraph, Util::STArray &priorities)
Constructs the CIPPriorityCalculator instance and calculates the topological CIP priorities of the at...