ForceField/MolecularGraphFunctions.hpp File Reference

Declaration of functions that operate on Chem::MolecularGraph instances. More...

#include "CDPL/ForceField/APIPrefix.hpp"
#include "CDPL/Chem/FragmentList.hpp"

Go to the source code of this file.

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

Functions
CDPL_FORCEFIELD_API const Chem::FragmentList::SharedPointer &	CDPL::ForceField::getMMFF94AromaticRings (const Chem::MolecularGraph &molgraph)
	Returns the value of the ForceField::MolecularGraphProperty::MMFF94_AROMATIC_RINGS property of molgraph. More...
CDPL_FORCEFIELD_API void	CDPL::ForceField::setMMFF94AromaticRings (Chem::MolecularGraph &molgraph, const Chem::FragmentList::SharedPointer &rings)
	Sets the value of the ForceField::MolecularGraphProperty::MMFF94_AROMATIC_RINGS property of molgraph to rings. More...
CDPL_FORCEFIELD_API void	CDPL::ForceField::clearMMFF94AromaticRings (Chem::MolecularGraph &molgraph)
	Removes the ForceField::MolecularGraphProperty::MMFF94_AROMATIC_RINGS property from molgraph. More...
CDPL_FORCEFIELD_API bool	CDPL::ForceField::hasMMFF94AromaticRings (const Chem::MolecularGraph &molgraph)
	Tells whether molgraph carries an explicit ForceField::MolecularGraphProperty::MMFF94_AROMATIC_RINGS property. More...
CDPL_FORCEFIELD_API Chem::FragmentList::SharedPointer	CDPL::ForceField::perceiveMMFF94AromaticRings (const Chem::MolecularGraph &molgraph)
	Perceives the list of MMFF94 aromatic rings of the molecular graph molgraph without storing the result. More...
CDPL_FORCEFIELD_API Chem::FragmentList::SharedPointer	CDPL::ForceField::perceiveMMFF94AromaticRings (Chem::MolecularGraph &molgraph, bool overwrite)
	Perceives the list of MMFF94 aromatic rings of molgraph and stores the result as the value of the ForceField::MolecularGraphProperty::MMFF94_AROMATIC_RINGS property. More...
CDPL_FORCEFIELD_API void	CDPL::ForceField::assignMMFF94AtomTypes (Chem::MolecularGraph &molgraph, bool strict, bool overwrite)
	Assigns MMFF94 atom types to the atoms of molgraph. More...
CDPL_FORCEFIELD_API void	CDPL::ForceField::assignMMFF94BondTypeIndices (Chem::MolecularGraph &molgraph, bool strict, bool overwrite)
	Assigns MMFF94 bond type indices to the bonds of molgraph. More...
CDPL_FORCEFIELD_API void	CDPL::ForceField::calcMMFF94AtomCharges (Chem::MolecularGraph &molgraph, bool strict, bool overwrite)
	Calculates and assigns MMFF94 partial atomic charges to the atoms of molgraph. More...
CDPL_FORCEFIELD_API void	CDPL::ForceField::assignUFFAtomTypes (Chem::MolecularGraph &molgraph, bool overwrite)
	Assigns UFF atom types to the atoms of molgraph. More...

Detailed Description

Declaration of functions that operate on Chem::MolecularGraph instances.