BondContainerFunctions.hpp File Reference

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

#include <cstddef>
#include "CDPL/MolProp/APIPrefix.hpp"

Go to the source code of this file.

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 std::size_t	CDPL::MolProp::getExplicitBondCount (const Chem::BondContainer &cntnr)
	Returns the total number of explicit bonds in cntnr. More...
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getExplicitBondCount (const Chem::BondContainer &cntnr, std::size_t order, bool inc_aro=true)
	Returns the number of explicit bonds in cntnr that match the given bond order. More...
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getExplicitHydrogenBondCount (const Chem::BondContainer &cntnr)
	Returns the number of explicit bonds in cntnr that involve a hydrogen atom. More...
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getExplicitChainBondCount (const Chem::BondContainer &cntnr)
	Returns the number of explicit chain (non-ring) bonds in cntnr. More...
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getRingBondCount (const Chem::BondContainer &cntnr)
	Returns the number of ring bonds in cntnr. More...
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getAromaticBondCount (const Chem::BondContainer &cntnr)
	Returns the number of aromatic bonds in cntnr. More...
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getHeavyBondCount (const Chem::BondContainer &cntnr)
	Returns the number of heavy atom bonds in cntnr. More...

Detailed Description

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