MolProp/BondFunctions.hpp File Reference

Declaration of functions that operate on Chem::Bond 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 double	CDPL::MolProp::getMHMOPiOrder (const Chem::Bond &bond)
CDPL_MOLPROP_API void	CDPL::MolProp::setMHMOPiOrder (Chem::Bond &bond, double order)
CDPL_MOLPROP_API void	CDPL::MolProp::clearMHMOPiOrder (Chem::Bond &bond)
CDPL_MOLPROP_API bool	CDPL::MolProp::hasMHMOPiOrder (const Chem::Bond &atom)
CDPL_MOLPROP_API double	CDPL::MolProp::calcPolarizability (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, double damping=0.75)
CDPL_MOLPROP_API bool	CDPL::MolProp::isInRing (const Chem::Bond &Bond, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool	CDPL::MolProp::isInRingOfSize (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, std::size_t size)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getNumContainingSSSRRings (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool	CDPL::MolProp::isHydrogenRotor (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool	CDPL::MolProp::isHeteroAtomHydrogenRotor (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool	CDPL::MolProp::isRotatable (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, bool h_rotors=false, bool ring_bonds=false, bool amide_bonds=false)
CDPL_MOLPROP_API bool	CDPL::MolProp::isHydrogenBond (const Chem::Bond &bond)
CDPL_MOLPROP_API bool	CDPL::MolProp::isAmideBond (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, bool c_only=false, bool db_o_only=false)

Detailed Description

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