Chemical Data Processing Library C++ API - Version 1.1.1
Namespaces | Classes | Functions
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 isCarbonylLikeAtom (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, bool c_only=false, bool db_o_only=false)
 
CDPL_MOLPROP_API bool isAmideCenterAtom (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 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)
 
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 
)

◆ isCarbonylLikeAtom()

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

◆ isAmideCenterAtom()

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

◆ 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 
)

◆ 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 
)

◆ 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 
)