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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_MMFF94BONDTYPER_HPP
30 #define CDPL_FORCEFIELD_MMFF94BONDTYPER_HPP
90 #endif // CDPL_FORCEFIELD_MMFF94BONDTYPER_HPP
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
void setAtomTypePropertyTable(const MMFF94AtomTypePropertyTable::SharedPointer &table)
std::shared_ptr< MMFF94AtomTypePropertyTable > SharedPointer
Definition: MMFF94AtomTypePropertyTable.hpp:59
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the class CDPL::Util::Array.
MMFF94BondTyper(const Chem::MolecularGraph &molgraph, Util::UIArray &types, bool strict)
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
void setAtomTypeFunction(const MMFF94NumericAtomTypeFunction &func)
void setAromaticRingSetFunction(const MMFF94RingSetFunction &func)
The namespace of the Chemical Data Processing Library.
Definition of the class CDPL::ForceField::MMFF94AtomTypePropertyTable.
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Array< unsigned int > UIArray
An array of unsigned integers.
Definition: Array.hpp:562
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: MMFF94BondTyper.hpp:51
Definition: MMFF94AtomTypePropertyTable.hpp:62
Type definition of generic wrapper classes for storing user-defined functions for the retrieval of MM...
void perceiveTypes(const Chem::MolecularGraph &molgraph, Util::UIArray &types, bool strict)
Determines MMFF94 bond type indicies for the bonds of a molecular graph.