MolProp/MolecularGraphFunctions.hpp File Reference

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

#include <string>
#include <cstddef>
#include "CDPL/MolProp/APIPrefix.hpp"
#include "CDPL/MolProp/MassComposition.hpp"
#include "CDPL/MolProp/ElementHistogram.hpp"
#include "CDPL/Chem/AtomPropertyFlag.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::calcMass (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API void	CDPL::MolProp::calcMassComposition (const Chem::MolecularGraph &molgraph, MassComposition &comp)
CDPL_MOLPROP_API void	CDPL::MolProp::generateMassCompositionString (const Chem::MolecularGraph &molgraph, std::string &comp)
CDPL_MOLPROP_API void	CDPL::MolProp::generateMolecularFormula (const Chem::MolecularGraph &molgraph, std::string &formula, const std::string &sep=std::string())
	Generates the molecular formula of the molecular graph molgraph. More...
CDPL_MOLPROP_API void	CDPL::MolProp::generateElementHistogram (const Chem::MolecularGraph &molgraph, ElementHistogram &hist, bool append=false)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::calcCyclomaticNumber (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getAtomCount (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getAtomCount (const Chem::MolecularGraph &molgraph, unsigned int type, bool strict=true)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getImplicitHydrogenCount (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getOrdinaryHydrogenCount (const Chem::MolecularGraph &molgraph, unsigned int flags=Chem::AtomPropertyFlag::DEFAULT)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getExplicitOrdinaryHydrogenCount (const Chem::MolecularGraph &molgraph, unsigned int flags=Chem::AtomPropertyFlag::DEFAULT)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getChainAtomCount (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getHBondAcceptorAtomCount (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getHBondDonorAtomCount (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getBondCount (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getBondCount (const Chem::MolecularGraph &molgraph, std::size_t order, bool inc_aro=true)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getHydrogenBondCount (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getChainBondCount (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getRotatableBondCount (const Chem::MolecularGraph &molgraph, bool h_rotors=false, bool ring_bonds=false, bool amide_bonds=false)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getComponentCount (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API double	CDPL::MolProp::calcXLogP (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API double	CDPL::MolProp::calcLogS (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API double	CDPL::MolProp::calcTPSA (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	CDPL::MolProp::getRuleOfFiveScore (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API double	CDPL::MolProp::calcMeanPolarizability (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API void	CDPL::MolProp::calcPEOEProperties (Chem::MolecularGraph &molgraph, bool overwrite, std::size_t num_iter=20, double damping=0.48)
CDPL_MOLPROP_API void	CDPL::MolProp::calcMHMOProperties (Chem::MolecularGraph &molgraph, bool overwrite)
CDPL_MOLPROP_API void	CDPL::MolProp::calcAtomHydrophobicities (Chem::MolecularGraph &molgraph, bool overwrite, bool from_logp=false)
CDPL_MOLPROP_API void	CDPL::MolProp::perceiveHBondDonorAtomTypes (Chem::MolecularGraph &molgraph, bool overwrite)
CDPL_MOLPROP_API void	CDPL::MolProp::perceiveHBondAcceptorAtomTypes (Chem::MolecularGraph &molgraph, bool overwrite)

Detailed Description

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