CDPL::MolProp Namespace Reference

Contains classes and functions related to the calculation/preciction of physicochemical molecular properties. More...

Namespaces
	AtomProperty
	Provides keys for built-in MolProp::Atom properties.
	AtomPropertyDefault
	Provides default values for built-in Chem::Atom properties.
	BondProperty
	Provides keys for built-in MolProp::Bond properties.
	CoordinationGeometry
	Provides constants used to specify the spatial geometry of atom arrangements around a common central atom.
	HBondAcceptorAtomType
	Provides constants used to specify the structural class of H-bond acceptor atoms.
	HBondDonorAtomType
	Provides constants used to specify the structural class of H-bond donor atoms.

Classes
class	AtomHydrophobicityCalculator
	AtomHydrophobicityCalculator. More...
class	ElementHistogram
	A data type for the storage of element histograms of chemical compounds. More...
class	HBondAcceptorAtomTyper
class	HBondDonorAtomTyper
class	LogSCalculator
	LogSCalculator. More...
class	MassComposition
	A data type for the storage of mass percent compositions of chemical compounds. More...
class	MHMOPiChargeCalculator
	MHMOPiChargeCalculator. More...
class	PEOESigmaChargeCalculator
	PEOESigmaChargeCalculator. More...
class	TPSACalculator
	TPSACalculator. More...
class	XLogPCalculator
	XLogPCalculator. More...

Functions
CDPL_MOLPROP_API double	calcExplicitMass (const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API void	calcExplicitMassComposition (const Chem::AtomContainer &cntnr, MassComposition &mass_comp)
CDPL_MOLPROP_API void	generateExplicitMassCompositionString (const Chem::AtomContainer &cntnr, std::string &comp_str)
CDPL_MOLPROP_API void	generateExplicitMolecularFormula (const Chem::AtomContainer &cntnr, std::string &formula)
CDPL_MOLPROP_API void	generateExplicitElementHistogram (const Chem::AtomContainer &cntnr, ElementHistogram &hist, bool append=false)
CDPL_MOLPROP_API std::size_t	getExplicitAtomCount (const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API std::size_t	getExplicitAtomCount (const Chem::AtomContainer &cntnr, unsigned int type, bool strict=true)
CDPL_MOLPROP_API std::size_t	getExplicitChainAtomCount (const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API std::size_t	getRingAtomCount (const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API std::size_t	getAromaticAtomCount (const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API std::size_t	getHeavyAtomCount (const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API long	getNetFormalCharge (const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API bool	calcDipoleMoment (const Chem::AtomContainer &cntnr, const Chem::Atom3DCoordinatesFunction &coords_func, Math::Vector3D &moment)
CDPL_MOLPROP_API bool	calcDipoleMoment (const Chem::AtomContainer &cntnr, Math::Vector3D &moment)
CDPL_MOLPROP_API double	getHydrophobicity (const Chem::Atom &atom)
CDPL_MOLPROP_API void	setHydrophobicity (Chem::Atom &atom, double hyd)
CDPL_MOLPROP_API void	clearHydrophobicity (Chem::Atom &atom)
CDPL_MOLPROP_API bool	hasHydrophobicity (const Chem::Atom &atom)
CDPL_MOLPROP_API double	getPEOESigmaCharge (const Chem::Atom &atom)
CDPL_MOLPROP_API void	setPEOESigmaCharge (Chem::Atom &atom, double charge)
CDPL_MOLPROP_API void	clearPEOESigmaCharge (Chem::Atom &atom)
CDPL_MOLPROP_API bool	hasPEOESigmaCharge (const Chem::Atom &atom)
CDPL_MOLPROP_API double	getPEOESigmaElectronegativity (const Chem::Atom &atom)
CDPL_MOLPROP_API void	setPEOESigmaElectronegativity (Chem::Atom &atom, double e_neg)
CDPL_MOLPROP_API void	clearPEOESigmaElectronegativity (Chem::Atom &atom)
CDPL_MOLPROP_API bool	hasPEOESigmaElectronegativity (const Chem::Atom &atom)
CDPL_MOLPROP_API double	getMHMOPiCharge (const Chem::Atom &atom)
CDPL_MOLPROP_API void	setMHMOPiCharge (Chem::Atom &atom, double charge)
CDPL_MOLPROP_API void	clearMHMOPiCharge (Chem::Atom &atom)
CDPL_MOLPROP_API bool	hasMHMOPiCharge (const Chem::Atom &atom)
CDPL_MOLPROP_API unsigned int	getHBondDonorType (const Chem::Atom &atom)
CDPL_MOLPROP_API void	setHBondDonorType (Chem::Atom &atom, unsigned int type)
CDPL_MOLPROP_API void	clearHBondDonorType (Chem::Atom &atom)
CDPL_MOLPROP_API bool	hasHBondDonorType (const Chem::Atom &atom)
CDPL_MOLPROP_API unsigned int	getHBondAcceptorType (const Chem::Atom &atom)
CDPL_MOLPROP_API void	setHBondAcceptorType (Chem::Atom &atom, unsigned int type)
CDPL_MOLPROP_API void	clearHBondAcceptorType (Chem::Atom &atom)
CDPL_MOLPROP_API bool	hasHBondAcceptorType (const Chem::Atom &atom)
CDPL_MOLPROP_API bool	isInRing (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool	isInRingOfSize (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, std::size_t size)
CDPL_MOLPROP_API std::size_t	getNumContainingSSSRRings (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API double	getAtomicWeight (const Chem::Atom &atom)
CDPL_MOLPROP_API std::size_t	getIUPACGroup (const Chem::Atom &atom)
CDPL_MOLPROP_API std::size_t	getPeriod (const Chem::Atom &atom)
CDPL_MOLPROP_API double	getVdWRadius (const Chem::Atom &atom)
CDPL_MOLPROP_API double	getCovalentRadius (const Chem::Atom &atom, std::size_t order)
CDPL_MOLPROP_API double	getAllredRochowElectronegativity (const Chem::Atom &atom)
CDPL_MOLPROP_API const std::string &	getElementName (const Chem::Atom &atom)
CDPL_MOLPROP_API std::size_t	getElementValenceElectronCount (const Chem::Atom &atom)
CDPL_MOLPROP_API bool	isChemicalElement (const Chem::Atom &atom)
CDPL_MOLPROP_API bool	isMainGroupElement (const Chem::Atom &atom)
CDPL_MOLPROP_API bool	isMetal (const Chem::Atom &atom)
CDPL_MOLPROP_API bool	isTransitionMetal (const Chem::Atom &atom)
CDPL_MOLPROP_API bool	isNonMetal (const Chem::Atom &atom)
CDPL_MOLPROP_API bool	isSemiMetal (const Chem::Atom &atom)
CDPL_MOLPROP_API bool	isHalogen (const Chem::Atom &atom)
CDPL_MOLPROP_API bool	isNobleGas (const Chem::Atom &atom)
CDPL_MOLPROP_API bool	isOrdinaryHydrogen (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, unsigned int flags=Chem::AtomPropertyFlag::DEFAULT)
CDPL_MOLPROP_API bool	isHeavy (const Chem::Atom &atom)
CDPL_MOLPROP_API bool	isUnsaturated (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool	isHBondAcceptor (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool	isHBondDonor (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool	isCarbonylLike (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, bool c_only=false, bool db_o_only=false)
CDPL_MOLPROP_API bool	isAmideCenter (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, bool c_only=false, bool db_o_only=false)
CDPL_MOLPROP_API bool	isAmideNitrogen (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, bool c_only=false, bool db_o_only=false)
CDPL_MOLPROP_API bool	isInvertibleNitrogen (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool	isPlanarNitrogen (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool	isBridgehead (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, bool bridged_only)
CDPL_MOLPROP_API bool	isSpiroCenter (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getOrdinaryHydrogenCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, unsigned int flags=Chem::AtomPropertyFlag::DEFAULT)
CDPL_MOLPROP_API std::size_t	getExplicitAtomCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, unsigned int type, bool strict=true)
CDPL_MOLPROP_API std::size_t	getAtomCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, unsigned int type, bool strict=true)
CDPL_MOLPROP_API std::size_t	getExplicitChainAtomCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getChainAtomCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getRingAtomCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getAromaticAtomCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getHeavyAtomCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getExplicitBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getExplicitBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, std::size_t order)
CDPL_MOLPROP_API std::size_t	getExplicitBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, std::size_t order, unsigned int type, bool strict=true)
CDPL_MOLPROP_API std::size_t	getBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, std::size_t order)
CDPL_MOLPROP_API std::size_t	getBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, std::size_t order, unsigned int type, bool strict=true)
CDPL_MOLPROP_API std::size_t	getExplicitChainBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getChainBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getRingBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getAromaticBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getHeavyBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getRotatableBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, bool h_rotors=false, bool ring_bonds=false, bool amide_bonds=false)
CDPL_MOLPROP_API std::size_t	calcExplicitValence (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	calcValence (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	calcFreeValenceElectronCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	calcValenceElectronCount (const Chem::Atom &atom)
CDPL_MOLPROP_API std::size_t	calcStericNumber (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API unsigned int	getVSEPRCoordinationGeometry (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, std::size_t steric_num)
CDPL_MOLPROP_API unsigned int	getVSEPRCoordinationGeometry (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API double	getHybridPolarizability (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API double	calcEffectivePolarizability (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, double damping=0.75)
CDPL_MOLPROP_API double	calcTotalPartialCharge (const Chem::Atom &atom)
CDPL_MOLPROP_API double	calcLonePairElectronegativity (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API double	calcPiElectronegativity (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API double	calcInductiveEffect (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, std::size_t num_bonds=10)
CDPL_MOLPROP_API std::size_t	getExplicitBondCount (const Chem::BondContainer &cntnr)
CDPL_MOLPROP_API std::size_t	getExplicitBondCount (const Chem::BondContainer &cntnr, std::size_t order, bool inc_aro=true)
CDPL_MOLPROP_API std::size_t	getExplicitHydrogenBondCount (const Chem::BondContainer &cntnr)
CDPL_MOLPROP_API std::size_t	getExplicitChainBondCount (const Chem::BondContainer &cntnr)
CDPL_MOLPROP_API std::size_t	getRingBondCount (const Chem::BondContainer &cntnr)
CDPL_MOLPROP_API std::size_t	getAromaticBondCount (const Chem::BondContainer &cntnr)
CDPL_MOLPROP_API std::size_t	getHeavyBondCount (const Chem::BondContainer &cntnr)
CDPL_MOLPROP_API double	getMHMOPiOrder (const Chem::Bond &bond)
CDPL_MOLPROP_API void	setMHMOPiOrder (Chem::Bond &bond, double order)
CDPL_MOLPROP_API void	clearMHMOPiOrder (Chem::Bond &bond)
CDPL_MOLPROP_API bool	hasMHMOPiOrder (const Chem::Bond &atom)
CDPL_MOLPROP_API double	calcPolarizability (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, double damping=0.75)
CDPL_MOLPROP_API bool	isInRing (const Chem::Bond &Bond, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool	isInRingOfSize (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, std::size_t size)
CDPL_MOLPROP_API std::size_t	getNumContainingSSSRRings (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool	isHydrogenRotor (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool	isHeteroAtomHydrogenRotor (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool	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	isHydrogenBond (const Chem::Bond &bond)
CDPL_MOLPROP_API bool	isAmideBond (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, bool c_only=false, bool db_o_only=false)
CDPL_MOLPROP_API double	calcMass (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API void	calcMassComposition (const Chem::MolecularGraph &molgraph, MassComposition &comp)
CDPL_MOLPROP_API void	generateMassCompositionString (const Chem::MolecularGraph &molgraph, std::string &comp)
CDPL_MOLPROP_API void	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	generateElementHistogram (const Chem::MolecularGraph &molgraph, ElementHistogram &hist, bool append=false)
CDPL_MOLPROP_API std::size_t	calcCyclomaticNumber (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getAtomCount (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getAtomCount (const Chem::MolecularGraph &molgraph, unsigned int type, bool strict=true)
CDPL_MOLPROP_API std::size_t	getImplicitHydrogenCount (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getOrdinaryHydrogenCount (const Chem::MolecularGraph &molgraph, unsigned int flags=Chem::AtomPropertyFlag::DEFAULT)
CDPL_MOLPROP_API std::size_t	getExplicitOrdinaryHydrogenCount (const Chem::MolecularGraph &molgraph, unsigned int flags=Chem::AtomPropertyFlag::DEFAULT)
CDPL_MOLPROP_API std::size_t	getChainAtomCount (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getHBondAcceptorAtomCount (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getHBondDonorAtomCount (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getBondCount (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getBondCount (const Chem::MolecularGraph &molgraph, std::size_t order, bool inc_aro=true)
CDPL_MOLPROP_API std::size_t	getHydrogenBondCount (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getChainBondCount (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getRotatableBondCount (const Chem::MolecularGraph &molgraph, bool h_rotors=false, bool ring_bonds=false, bool amide_bonds=false)
CDPL_MOLPROP_API std::size_t	getComponentCount (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API double	calcXLogP (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API double	calcLogS (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API double	calcTPSA (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t	getRuleOfFiveScore (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API double	calcMeanPolarizability (const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API void	calcPEOEProperties (Chem::MolecularGraph &molgraph, bool overwrite, std::size_t num_iter=20, double damping=0.48)
CDPL_MOLPROP_API void	calcMHMOProperties (Chem::MolecularGraph &molgraph, bool overwrite)
CDPL_MOLPROP_API void	calcAtomHydrophobicities (Chem::MolecularGraph &molgraph, bool overwrite, bool from_logp=false)
CDPL_MOLPROP_API void	perceiveHBondDonorAtomTypes (Chem::MolecularGraph &molgraph, bool overwrite)
CDPL_MOLPROP_API void	perceiveHBondAcceptorAtomTypes (Chem::MolecularGraph &molgraph, bool overwrite)

Detailed Description

Contains classes and functions related to the calculation/preciction of physicochemical molecular properties.

Function Documentation

calcExplicitMass()

CDPL_MOLPROP_API double CDPL::MolProp::calcExplicitMass

(

const Chem::AtomContainer &

cntnr

)

calcExplicitMassComposition()

CDPL_MOLPROP_API void CDPL::MolProp::calcExplicitMassComposition	(	const Chem::AtomContainer &	cntnr,
		MassComposition &	mass_comp
	)

generateExplicitMassCompositionString()

CDPL_MOLPROP_API void CDPL::MolProp::generateExplicitMassCompositionString	(	const Chem::AtomContainer &	cntnr,
		std::string &	comp_str
	)

generateExplicitMolecularFormula()

CDPL_MOLPROP_API void CDPL::MolProp::generateExplicitMolecularFormula	(	const Chem::AtomContainer &	cntnr,
		std::string &	formula
	)

generateExplicitElementHistogram()

CDPL_MOLPROP_API void CDPL::MolProp::generateExplicitElementHistogram	(	const Chem::AtomContainer &	cntnr,
		ElementHistogram &	hist,
		bool	append = false
	)

getExplicitAtomCount() [1/3]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getExplicitAtomCount

(

const Chem::AtomContainer &

cntnr

)

getExplicitAtomCount() [2/3]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getExplicitAtomCount	(	const Chem::AtomContainer &	cntnr,
		unsigned int	type,
		bool	strict = true
	)

getExplicitChainAtomCount() [1/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getExplicitChainAtomCount

(

const Chem::AtomContainer &

cntnr

)

getRingAtomCount() [1/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getRingAtomCount

(

const Chem::AtomContainer &

cntnr

)

getAromaticAtomCount() [1/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getAromaticAtomCount

(

const Chem::AtomContainer &

cntnr

)

getHeavyAtomCount() [1/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getHeavyAtomCount

(

const Chem::AtomContainer &

cntnr

)

getNetFormalCharge()

CDPL_MOLPROP_API long CDPL::MolProp::getNetFormalCharge

(

const Chem::AtomContainer &

cntnr

)

calcDipoleMoment() [1/2]

CDPL_MOLPROP_API bool CDPL::MolProp::calcDipoleMoment	(	const Chem::AtomContainer &	cntnr,
		const Chem::Atom3DCoordinatesFunction &	coords_func,
		Math::Vector3D &	moment
	)

calcDipoleMoment() [2/2]

CDPL_MOLPROP_API bool CDPL::MolProp::calcDipoleMoment	(	const Chem::AtomContainer &	cntnr,
		Math::Vector3D &	moment
	)

getHydrophobicity()

CDPL_MOLPROP_API double CDPL::MolProp::getHydrophobicity

(

const Chem::Atom &

atom

)

setHydrophobicity()

CDPL_MOLPROP_API void CDPL::MolProp::setHydrophobicity	(	Chem::Atom &	atom,
		double	hyd
	)

clearHydrophobicity()

CDPL_MOLPROP_API void CDPL::MolProp::clearHydrophobicity

(

Chem::Atom &

atom

)

hasHydrophobicity()

CDPL_MOLPROP_API bool CDPL::MolProp::hasHydrophobicity

(

const Chem::Atom &

atom

)

getPEOESigmaCharge()

CDPL_MOLPROP_API double CDPL::MolProp::getPEOESigmaCharge

(

const Chem::Atom &

atom

)

setPEOESigmaCharge()

CDPL_MOLPROP_API void CDPL::MolProp::setPEOESigmaCharge	(	Chem::Atom &	atom,
		double	charge
	)

clearPEOESigmaCharge()

CDPL_MOLPROP_API void CDPL::MolProp::clearPEOESigmaCharge

(

Chem::Atom &

atom

)

hasPEOESigmaCharge()

CDPL_MOLPROP_API bool CDPL::MolProp::hasPEOESigmaCharge

(

const Chem::Atom &

atom

)

getPEOESigmaElectronegativity()

CDPL_MOLPROP_API double CDPL::MolProp::getPEOESigmaElectronegativity

(

const Chem::Atom &

atom

)

setPEOESigmaElectronegativity()

CDPL_MOLPROP_API void CDPL::MolProp::setPEOESigmaElectronegativity	(	Chem::Atom &	atom,
		double	e_neg
	)

clearPEOESigmaElectronegativity()

CDPL_MOLPROP_API void CDPL::MolProp::clearPEOESigmaElectronegativity

(

Chem::Atom &

atom

)

hasPEOESigmaElectronegativity()

CDPL_MOLPROP_API bool CDPL::MolProp::hasPEOESigmaElectronegativity

(

const Chem::Atom &

atom

)

getMHMOPiCharge()

CDPL_MOLPROP_API double CDPL::MolProp::getMHMOPiCharge

(

const Chem::Atom &

atom

)

setMHMOPiCharge()

CDPL_MOLPROP_API void CDPL::MolProp::setMHMOPiCharge	(	Chem::Atom &	atom,
		double	charge
	)

clearMHMOPiCharge()

CDPL_MOLPROP_API void CDPL::MolProp::clearMHMOPiCharge

(

Chem::Atom &

atom

)

hasMHMOPiCharge()

CDPL_MOLPROP_API bool CDPL::MolProp::hasMHMOPiCharge

(

const Chem::Atom &

atom

)

getHBondDonorType()

CDPL_MOLPROP_API unsigned int CDPL::MolProp::getHBondDonorType

(

const Chem::Atom &

atom

)

setHBondDonorType()

CDPL_MOLPROP_API void CDPL::MolProp::setHBondDonorType	(	Chem::Atom &	atom,
		unsigned int	type
	)

clearHBondDonorType()

CDPL_MOLPROP_API void CDPL::MolProp::clearHBondDonorType

(

Chem::Atom &

atom

)

hasHBondDonorType()

CDPL_MOLPROP_API bool CDPL::MolProp::hasHBondDonorType

(

const Chem::Atom &

atom

)

getHBondAcceptorType()

CDPL_MOLPROP_API unsigned int CDPL::MolProp::getHBondAcceptorType

(

const Chem::Atom &

atom

)

setHBondAcceptorType()

CDPL_MOLPROP_API void CDPL::MolProp::setHBondAcceptorType	(	Chem::Atom &	atom,
		unsigned int	type
	)

clearHBondAcceptorType()

CDPL_MOLPROP_API void CDPL::MolProp::clearHBondAcceptorType

(

Chem::Atom &

atom

)

hasHBondAcceptorType()

CDPL_MOLPROP_API bool CDPL::MolProp::hasHBondAcceptorType

(

const Chem::Atom &

atom

)

isInRing() [1/2]

CDPL_MOLPROP_API bool CDPL::MolProp::isInRing	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

isInRingOfSize() [1/2]

CDPL_MOLPROP_API bool CDPL::MolProp::isInRingOfSize	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph,
		std::size_t	size
	)

getNumContainingSSSRRings() [1/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getNumContainingSSSRRings	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

getAtomicWeight()

CDPL_MOLPROP_API double CDPL::MolProp::getAtomicWeight

(

const Chem::Atom &

atom

)

getIUPACGroup()

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getIUPACGroup

(

const Chem::Atom &

atom

)

getPeriod()

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getPeriod

(

const Chem::Atom &

atom

)

getVdWRadius()

CDPL_MOLPROP_API double CDPL::MolProp::getVdWRadius

(

const Chem::Atom &

atom

)

getCovalentRadius()

CDPL_MOLPROP_API double CDPL::MolProp::getCovalentRadius	(	const Chem::Atom &	atom,
		std::size_t	order
	)

getAllredRochowElectronegativity()

CDPL_MOLPROP_API double CDPL::MolProp::getAllredRochowElectronegativity

(

const Chem::Atom &

atom

)

getElementName()

CDPL_MOLPROP_API const std::string& CDPL::MolProp::getElementName

(

const Chem::Atom &

atom

)

getElementValenceElectronCount()

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getElementValenceElectronCount

(

const Chem::Atom &

atom

)

isChemicalElement()

CDPL_MOLPROP_API bool CDPL::MolProp::isChemicalElement

(

const Chem::Atom &

atom

)

isMainGroupElement()

CDPL_MOLPROP_API bool CDPL::MolProp::isMainGroupElement

(

const Chem::Atom &

atom

)

isMetal()

CDPL_MOLPROP_API bool CDPL::MolProp::isMetal

(

const Chem::Atom &

atom

)

isTransitionMetal()

CDPL_MOLPROP_API bool CDPL::MolProp::isTransitionMetal

(

const Chem::Atom &

atom

)

isNonMetal()

CDPL_MOLPROP_API bool CDPL::MolProp::isNonMetal

(

const Chem::Atom &

atom

)

isSemiMetal()

CDPL_MOLPROP_API bool CDPL::MolProp::isSemiMetal

(

const Chem::Atom &

atom

)

isHalogen()

CDPL_MOLPROP_API bool CDPL::MolProp::isHalogen

(

const Chem::Atom &

atom

)

isNobleGas()

CDPL_MOLPROP_API bool CDPL::MolProp::isNobleGas

(

const Chem::Atom &

atom

)

isOrdinaryHydrogen()

CDPL_MOLPROP_API bool CDPL::MolProp::isOrdinaryHydrogen	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph,
		unsigned int	flags = Chem::AtomPropertyFlag::DEFAULT
	)

isHeavy()

CDPL_MOLPROP_API bool CDPL::MolProp::isHeavy

(

const Chem::Atom &

atom

)

isUnsaturated()

CDPL_MOLPROP_API bool CDPL::MolProp::isUnsaturated	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

isHBondAcceptor()

CDPL_MOLPROP_API bool CDPL::MolProp::isHBondAcceptor	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

isHBondDonor()

CDPL_MOLPROP_API bool CDPL::MolProp::isHBondDonor	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

isCarbonylLike()

CDPL_MOLPROP_API bool CDPL::MolProp::isCarbonylLike	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph,
		bool	c_only = false,
		bool	db_o_only = false
	)

Since

1.2

isAmideCenter()

CDPL_MOLPROP_API bool CDPL::MolProp::isAmideCenter	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph,
		bool	c_only = false,
		bool	db_o_only = false
	)

Since

1.2

isAmideNitrogen()

CDPL_MOLPROP_API bool CDPL::MolProp::isAmideNitrogen	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph,
		bool	c_only = false,
		bool	db_o_only = false
	)

isInvertibleNitrogen()

CDPL_MOLPROP_API bool CDPL::MolProp::isInvertibleNitrogen	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

isPlanarNitrogen()

CDPL_MOLPROP_API bool CDPL::MolProp::isPlanarNitrogen	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

isBridgehead()

CDPL_MOLPROP_API bool CDPL::MolProp::isBridgehead	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph,
		bool	bridged_only
	)

Since

1.2

isSpiroCenter()

CDPL_MOLPROP_API bool CDPL::MolProp::isSpiroCenter	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

Since

1.2

getOrdinaryHydrogenCount() [1/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getOrdinaryHydrogenCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph,
		unsigned int	flags = Chem::AtomPropertyFlag::DEFAULT
	)

getExplicitAtomCount() [3/3]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getExplicitAtomCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph,
		unsigned int	type,
		bool	strict = true
	)

getAtomCount() [1/3]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getAtomCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph,
		unsigned int	type,
		bool	strict = true
	)

getExplicitChainAtomCount() [2/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getExplicitChainAtomCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

getChainAtomCount() [1/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getChainAtomCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

getRingAtomCount() [2/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getRingAtomCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

getAromaticAtomCount() [2/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getAromaticAtomCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

getHeavyAtomCount() [2/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getHeavyAtomCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

getExplicitBondCount() [1/5]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getExplicitBondCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

getExplicitBondCount() [2/5]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getExplicitBondCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph,
		std::size_t	order
	)

getExplicitBondCount() [3/5]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getExplicitBondCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph,
		std::size_t	order,
		unsigned int	type,
		bool	strict = true
	)

getBondCount() [1/5]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getBondCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

getBondCount() [2/5]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getBondCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph,
		std::size_t	order
	)

getBondCount() [3/5]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getBondCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph,
		std::size_t	order,
		unsigned int	type,
		bool	strict = true
	)

getExplicitChainBondCount() [1/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getExplicitChainBondCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

getChainBondCount() [1/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getChainBondCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

getRingBondCount() [1/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getRingBondCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

getAromaticBondCount() [1/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getAromaticBondCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

getHeavyBondCount() [1/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getHeavyBondCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

getRotatableBondCount() [1/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getRotatableBondCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph,
		bool	h_rotors = false,
		bool	ring_bonds = false,
		bool	amide_bonds = false
	)

calcExplicitValence()

CDPL_MOLPROP_API std::size_t CDPL::MolProp::calcExplicitValence	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

calcValence()

CDPL_MOLPROP_API std::size_t CDPL::MolProp::calcValence	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

calcFreeValenceElectronCount()

CDPL_MOLPROP_API std::size_t CDPL::MolProp::calcFreeValenceElectronCount	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

calcValenceElectronCount()

CDPL_MOLPROP_API std::size_t CDPL::MolProp::calcValenceElectronCount

(

const Chem::Atom &

atom

)

calcStericNumber()

CDPL_MOLPROP_API std::size_t CDPL::MolProp::calcStericNumber	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

getVSEPRCoordinationGeometry() [1/2]

CDPL_MOLPROP_API unsigned int CDPL::MolProp::getVSEPRCoordinationGeometry	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph,
		std::size_t	steric_num
	)

getVSEPRCoordinationGeometry() [2/2]

CDPL_MOLPROP_API unsigned int CDPL::MolProp::getVSEPRCoordinationGeometry	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

getHybridPolarizability()

CDPL_MOLPROP_API double CDPL::MolProp::getHybridPolarizability	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

calcEffectivePolarizability()

CDPL_MOLPROP_API double CDPL::MolProp::calcEffectivePolarizability	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph,
		double	damping = 0.75
	)

calcTotalPartialCharge()

CDPL_MOLPROP_API double CDPL::MolProp::calcTotalPartialCharge

(

const Chem::Atom &

atom

)

calcLonePairElectronegativity()

CDPL_MOLPROP_API double CDPL::MolProp::calcLonePairElectronegativity	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

calcPiElectronegativity()

CDPL_MOLPROP_API double CDPL::MolProp::calcPiElectronegativity	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)

calcInductiveEffect()

CDPL_MOLPROP_API double CDPL::MolProp::calcInductiveEffect	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph,
		std::size_t	num_bonds = 10
	)

getExplicitBondCount() [4/5]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getExplicitBondCount

(

const Chem::BondContainer &

cntnr

)

getExplicitBondCount() [5/5]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getExplicitBondCount	(	const Chem::BondContainer &	cntnr,
		std::size_t	order,
		bool	inc_aro = true
	)

getExplicitHydrogenBondCount()

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getExplicitHydrogenBondCount

(

const Chem::BondContainer &

cntnr

)

getExplicitChainBondCount() [2/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getExplicitChainBondCount

(

const Chem::BondContainer &

cntnr

)

getRingBondCount() [2/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getRingBondCount

(

const Chem::BondContainer &

cntnr

)

getAromaticBondCount() [2/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getAromaticBondCount

(

const Chem::BondContainer &

cntnr

)

getHeavyBondCount() [2/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getHeavyBondCount

(

const Chem::BondContainer &

cntnr

)

getMHMOPiOrder()

CDPL_MOLPROP_API double CDPL::MolProp::getMHMOPiOrder

(

const Chem::Bond &

bond

)

setMHMOPiOrder()

CDPL_MOLPROP_API void CDPL::MolProp::setMHMOPiOrder	(	Chem::Bond &	bond,
		double	order
	)

clearMHMOPiOrder()

CDPL_MOLPROP_API void CDPL::MolProp::clearMHMOPiOrder

(

Chem::Bond &

bond

)

hasMHMOPiOrder()

CDPL_MOLPROP_API bool CDPL::MolProp::hasMHMOPiOrder

(

const Chem::Bond &

atom

)

calcPolarizability()

CDPL_MOLPROP_API double CDPL::MolProp::calcPolarizability	(	const Chem::Bond &	bond,
		const Chem::MolecularGraph &	molgraph,
		double	damping = 0.75
	)

isInRing() [2/2]

CDPL_MOLPROP_API bool CDPL::MolProp::isInRing	(	const Chem::Bond &	Bond,
		const Chem::MolecularGraph &	molgraph
	)

isInRingOfSize() [2/2]

CDPL_MOLPROP_API bool CDPL::MolProp::isInRingOfSize	(	const Chem::Bond &	bond,
		const Chem::MolecularGraph &	molgraph,
		std::size_t	size
	)

getNumContainingSSSRRings() [2/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getNumContainingSSSRRings	(	const Chem::Bond &	bond,
		const Chem::MolecularGraph &	molgraph
	)

isHydrogenRotor()

CDPL_MOLPROP_API bool CDPL::MolProp::isHydrogenRotor	(	const Chem::Bond &	bond,
		const Chem::MolecularGraph &	molgraph
	)

isHeteroAtomHydrogenRotor()

CDPL_MOLPROP_API bool CDPL::MolProp::isHeteroAtomHydrogenRotor	(	const Chem::Bond &	bond,
		const Chem::MolecularGraph &	molgraph
	)

isRotatable()

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
	)

isHydrogenBond()

CDPL_MOLPROP_API bool CDPL::MolProp::isHydrogenBond

(

const Chem::Bond &

bond

)

isAmideBond()

CDPL_MOLPROP_API bool CDPL::MolProp::isAmideBond	(	const Chem::Bond &	bond,
		const Chem::MolecularGraph &	molgraph,
		bool	c_only = false,
		bool	db_o_only = false
	)

calcMass()

CDPL_MOLPROP_API double CDPL::MolProp::calcMass

(

const Chem::MolecularGraph &

molgraph

)

calcMassComposition()

CDPL_MOLPROP_API void CDPL::MolProp::calcMassComposition	(	const Chem::MolecularGraph &	molgraph,
		MassComposition &	comp
	)

generateMassCompositionString()

CDPL_MOLPROP_API void CDPL::MolProp::generateMassCompositionString	(	const Chem::MolecularGraph &	molgraph,
		std::string &	comp
	)

generateMolecularFormula()

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.

Parameters

molgraph	The molecular graph.
formula	A reference to the output string.
sep	A string separating the output for each element (since 1.2).

generateElementHistogram()

CDPL_MOLPROP_API void CDPL::MolProp::generateElementHistogram	(	const Chem::MolecularGraph &	molgraph,
		ElementHistogram &	hist,
		bool	append = false
	)

calcCyclomaticNumber()

CDPL_MOLPROP_API std::size_t CDPL::MolProp::calcCyclomaticNumber

(

const Chem::MolecularGraph &

molgraph

)

getAtomCount() [2/3]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getAtomCount

(

const Chem::MolecularGraph &

molgraph

)

getAtomCount() [3/3]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getAtomCount	(	const Chem::MolecularGraph &	molgraph,
		unsigned int	type,
		bool	strict = true
	)

getImplicitHydrogenCount()

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getImplicitHydrogenCount

(

const Chem::MolecularGraph &

molgraph

)

getOrdinaryHydrogenCount() [2/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getOrdinaryHydrogenCount	(	const Chem::MolecularGraph &	molgraph,
		unsigned int	flags = Chem::AtomPropertyFlag::DEFAULT
	)

getExplicitOrdinaryHydrogenCount()

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getExplicitOrdinaryHydrogenCount	(	const Chem::MolecularGraph &	molgraph,
		unsigned int	flags = Chem::AtomPropertyFlag::DEFAULT
	)

getChainAtomCount() [2/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getChainAtomCount

(

const Chem::MolecularGraph &

molgraph

)

getHBondAcceptorAtomCount()

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getHBondAcceptorAtomCount

(

const Chem::MolecularGraph &

molgraph

)

getHBondDonorAtomCount()

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getHBondDonorAtomCount

(

const Chem::MolecularGraph &

molgraph

)

getBondCount() [4/5]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getBondCount

(

const Chem::MolecularGraph &

molgraph

)

getBondCount() [5/5]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getBondCount	(	const Chem::MolecularGraph &	molgraph,
		std::size_t	order,
		bool	inc_aro = true
	)

getHydrogenBondCount()

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getHydrogenBondCount

(

const Chem::MolecularGraph &

molgraph

)

getChainBondCount() [2/2]

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getChainBondCount

(

const Chem::MolecularGraph &

molgraph

)

getRotatableBondCount() [2/2]

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
	)

getComponentCount()

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getComponentCount

(

const Chem::MolecularGraph &

molgraph

)

calcXLogP()

CDPL_MOLPROP_API double CDPL::MolProp::calcXLogP

(

const Chem::MolecularGraph &

molgraph

)

calcLogS()

CDPL_MOLPROP_API double CDPL::MolProp::calcLogS

(

const Chem::MolecularGraph &

molgraph

)

calcTPSA()

CDPL_MOLPROP_API double CDPL::MolProp::calcTPSA

(

const Chem::MolecularGraph &

molgraph

)

getRuleOfFiveScore()

CDPL_MOLPROP_API std::size_t CDPL::MolProp::getRuleOfFiveScore

(

const Chem::MolecularGraph &

molgraph

)

calcMeanPolarizability()

CDPL_MOLPROP_API double CDPL::MolProp::calcMeanPolarizability

(

const Chem::MolecularGraph &

molgraph

)

calcPEOEProperties()

CDPL_MOLPROP_API void CDPL::MolProp::calcPEOEProperties	(	Chem::MolecularGraph &	molgraph,
		bool	overwrite,
		std::size_t	num_iter = 20,
		double	damping = 0.48
	)

calcMHMOProperties()

CDPL_MOLPROP_API void CDPL::MolProp::calcMHMOProperties	(	Chem::MolecularGraph &	molgraph,
		bool	overwrite
	)

calcAtomHydrophobicities()

CDPL_MOLPROP_API void CDPL::MolProp::calcAtomHydrophobicities	(	Chem::MolecularGraph &	molgraph,
		bool	overwrite,
		bool	from_logp = false
	)

perceiveHBondDonorAtomTypes()

CDPL_MOLPROP_API void CDPL::MolProp::perceiveHBondDonorAtomTypes	(	Chem::MolecularGraph &	molgraph,
		bool	overwrite
	)

perceiveHBondAcceptorAtomTypes()

CDPL_MOLPROP_API void CDPL::MolProp::perceiveHBondAcceptorAtomTypes	(	Chem::MolecularGraph &	molgraph,
		bool	overwrite
	)