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Chemical Data Processing Library C++ API - Version 1.1.1
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30 #ifndef CDPL_FORCEFIELD_MMFF94PROPERTYFUNCTIONS_HPP
31 #define CDPL_FORCEFIELD_MMFF94PROPERTYFUNCTIONS_HPP
80 #endif // CDPL_FORCEFIELD_MMFF94PROPERTYFUNCTIONS_HPP
Bond.
Definition: Bond.hpp:50
Atom.
Definition: Atom.hpp:52
std::shared_ptr< FragmentList > SharedPointer
Definition: FragmentList.hpp:52
MolecularGraph.
Definition: MolecularGraph.hpp:52
std::function< unsigned int(const Chem::Bond &)> MMFF94BondTypeIndexFunction
A generic wrapper class used to store a user-defined MMFF94 bond type index function.
Definition: MMFF94PropertyFunctions.hpp:71
std::function< unsigned int(const Chem::Atom &)> MMFF94NumericAtomTypeFunction
A generic wrapper class used to store a user-defined numeric MMFF94 atom type function.
Definition: MMFF94PropertyFunctions.hpp:56
The namespace of the Chemical Data Processing Library.
std::function< double(const Chem::Atom &)> MMFF94AtomChargeFunction
A generic wrapper class used to store a user-defined MMFF94 partial atom charge function.
Definition: MMFF94PropertyFunctions.hpp:66
std::function< const std::string &(const Chem::Atom &)> MMFF94SymbolicAtomTypeFunction
A generic wrapper class used to store a user-defined symbolic MMFF94 atom type function.
Definition: MMFF94PropertyFunctions.hpp:61
std::function< const Chem::FragmentList::SharedPointer &(const Chem::MolecularGraph &)> MMFF94RingSetFunction
A generic wrapper class used to store a user-defined MMFF94 ring set function.
Definition: MMFF94PropertyFunctions.hpp:76
Definition of the class CDPL::Chem::FragmentList.