MMFF94PropertyFunctions.hpp File Reference

Type definition of generic wrapper classes for storing user-defined functions for the retrieval of MMFF94 related properties. More...

#include <string>
#include <functional>
#include "CDPL/Chem/FragmentList.hpp"

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Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::Chem
	Contains classes and functions related to chemistry.
	CDPL::ForceField
	Contains classes and functions related to molecular force fields.

Typedefs
typedef std::function< unsigned int(const Chem::Atom &)>	CDPL::ForceField::MMFF94NumericAtomTypeFunction
	A generic wrapper class used to store a user-defined numeric MMFF94 atom type function. More...
typedef std::function< const std::string &(const Chem::Atom &)>	CDPL::ForceField::MMFF94SymbolicAtomTypeFunction
	A generic wrapper class used to store a user-defined symbolic MMFF94 atom type function. More...
typedef std::function< double(const Chem::Atom &)>	CDPL::ForceField::MMFF94AtomChargeFunction
	A generic wrapper class used to store a user-defined MMFF94 partial atom charge function. More...
typedef std::function< unsigned int(const Chem::Bond &)>	CDPL::ForceField::MMFF94BondTypeIndexFunction
	A generic wrapper class used to store a user-defined MMFF94 bond type index function. More...
typedef std::function< const Chem::FragmentList::SharedPointer &(const Chem::MolecularGraph &)>	CDPL::ForceField::MMFF94RingSetFunction
	A generic wrapper class used to store a user-defined MMFF94 ring set function. More...

Detailed Description

Type definition of generic wrapper classes for storing user-defined functions for the retrieval of MMFF94 related properties.