Chemical Data Processing Library C++ API - Version 1.1.1
Namespaces | Functions
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.