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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_MOLECULARGRAPHFUNCTIONS_HPP
30 #define CDPL_FORCEFIELD_MOLECULARGRAPHFUNCTIONS_HPP
66 #endif // CDPL_FORCEFIELD_MOLECULARGRAPHFUNCTIONS_HPP
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
CDPL_FORCEFIELD_API void calcMMFF94AtomCharges(Chem::MolecularGraph &molgraph, bool strict, bool overwrite)
CDPL_FORCEFIELD_API void assignUFFAtomTypes(Chem::MolecularGraph &molgraph, bool overwrite)
CDPL_FORCEFIELD_API void assignMMFF94AtomTypes(Chem::MolecularGraph &molgraph, bool strict, bool overwrite)
CDPL_FORCEFIELD_API bool hasMMFF94AromaticRings(const Chem::MolecularGraph &molgraph)
CDPL_FORCEFIELD_API void clearMMFF94AromaticRings(Chem::MolecularGraph &molgraph)
std::shared_ptr< FragmentList > SharedPointer
Definition: FragmentList.hpp:52
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL_FORCEFIELD_API void setMMFF94AromaticRings(Chem::MolecularGraph &molgraph, const Chem::FragmentList::SharedPointer &rings)
The namespace of the Chemical Data Processing Library.
CDPL_FORCEFIELD_API Chem::FragmentList::SharedPointer perceiveMMFF94AromaticRings(const Chem::MolecularGraph &molgraph)
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL_FORCEFIELD_API void assignMMFF94BondTypeIndices(Chem::MolecularGraph &molgraph, bool strict, bool overwrite)
Definition of the class CDPL::Chem::FragmentList.
CDPL_FORCEFIELD_API const Chem::FragmentList::SharedPointer & getMMFF94AromaticRings(const Chem::MolecularGraph &molgraph)