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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_TAUTOMERSCORE_HPP
30 #define CDPL_CHEM_TAUTOMERSCORE_HPP
62 double getAtomTypeScoreIncrement(
unsigned int type)
const;
63 double getExocyclicBondIncrement(
const Bond& bond)
const;
65 std::size_t getUnsaturatedNeighborCount(
const Atom& atom,
const Bond& bond,
const MolecularGraph& molgraph)
const;
74 #endif // CDPL_CHEM_TAUTOMERSCORE_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.
Bond.
Definition: Bond.hpp:50
TautomerScore & operator=(const TautomerScore &ts)
Atom.
Definition: Atom.hpp:52
Fragment.
Definition: Fragment.hpp:52
MolecularGraph.
Definition: MolecularGraph.hpp:52
TautomerScore(const TautomerScore &ts)
The namespace of the Chemical Data Processing Library.
double operator()(const MolecularGraph &molgraph)
TautomerScore.
Definition: TautomerScore.hpp:50