MolProp/AtomContainerFunctions.hpp File Reference

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

#include <string>
#include "CDPL/MolProp/APIPrefix.hpp"
#include "CDPL/MolProp/MassComposition.hpp"
#include "CDPL/MolProp/ElementHistogram.hpp"
#include "CDPL/Chem/Atom3DCoordinatesFunction.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::MolProp
	Contains classes and functions related to the calculation/preciction of physicochemical molecular properties.

Functions
CDPL_MOLPROP_API double	CDPL::MolProp::calcExplicitMass (const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API void	CDPL::MolProp::calcExplicitMassComposition (const Chem::AtomContainer &cntnr, MassComposition &mass_comp)
CDPL_MOLPROP_API void	CDPL::MolProp::generateExplicitMassCompositionString (const Chem::AtomContainer &cntnr, std::string &comp_str)
CDPL_MOLPROP_API void	CDPL::MolProp::generateExplicitMolecularFormula (const Chem::AtomContainer &cntnr, std::string &formula)
CDPL_MOLPROP_API void	CDPL::MolProp::generateExplicitElementHistogram (const Chem::AtomContainer &cntnr, ElementHistogram &hist, bool append=false)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getExplicitAtomCount (const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getExplicitAtomCount (const Chem::AtomContainer &cntnr, unsigned int type, bool strict=true)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getExplicitChainAtomCount (const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getRingAtomCount (const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getAromaticAtomCount (const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getHeavyAtomCount (const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API long	CDPL::MolProp::getNetFormalCharge (const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API bool	CDPL::MolProp::calcDipoleMoment (const Chem::AtomContainer &cntnr, const Chem::Atom3DCoordinatesFunction &coords_func, Math::Vector3D &moment)
CDPL_MOLPROP_API bool	CDPL::MolProp::calcDipoleMoment (const Chem::AtomContainer &cntnr, Math::Vector3D &moment)

Detailed Description

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