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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_MOLPROP_ATOMFUNCTIONS_HPP
30 #define CDPL_MOLPROP_ATOMFUNCTIONS_HPP
242 #endif // CDPL_MOLPROP_ATOMFUNCTIONS_HPP
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 std::size_t getRingAtomCount(const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API bool isNobleGas(const Chem::Atom &atom)
CDPL_MOLPROP_API double calcInductiveEffect(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, std::size_t num_bonds=10)
CDPL_MOLPROP_API double calcTotalPartialCharge(const Chem::Atom &atom)
CDPL_MOLPROP_API bool isHBondDonor(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool isMainGroupElement(const Chem::Atom &atom)
CDPL_MOLPROP_API std::size_t calcStericNumber(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 bool isHBondAcceptor(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t calcValenceElectronCount(const Chem::Atom &atom)
CDPL_MOLPROP_API void clearPEOESigmaElectronegativity(Chem::Atom &atom)
CDPL_MOLPROP_API std::size_t getPeriod(const Chem::Atom &atom)
CDPL_MOLPROP_API double calcLonePairElectronegativity(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API double getHybridPolarizability(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t getExplicitAtomCount(const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API void clearHydrophobicity(Chem::Atom &atom)
CDPL_MOLPROP_API std::size_t getAromaticBondCount(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API double getHydrophobicity(const Chem::Atom &atom)
Atom.
Definition: Atom.hpp:52
CDPL_MOLPROP_API bool isMetal(const Chem::Atom &atom)
CDPL_MOLPROP_API double getMHMOPiCharge(const Chem::Atom &atom)
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 bool isInRing(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t calcExplicitValence(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool isTransitionMetal(const Chem::Atom &atom)
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL_MOLPROP_API bool isInvertibleNitrogen(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool hasMHMOPiCharge(const Chem::Atom &atom)
CDPL_MOLPROP_API void setHydrophobicity(Chem::Atom &atom, double hyd)
CDPL_MOLPROP_API double calcEffectivePolarizability(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, double damping=0.75)
Definition of constants in namespace CDPL::Chem::AtomPropertyFlag.
CDPL_MOLPROP_API void clearPEOESigmaCharge(Chem::Atom &atom)
CDPL_MOLPROP_API const std::string & getElementName(const Chem::Atom &atom)
CDPL_MOLPROP_API std::size_t getChainAtomCount(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool isUnsaturated(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API void setHBondDonorType(Chem::Atom &atom, unsigned int type)
CDPL_MOLPROP_API void setMHMOPiCharge(Chem::Atom &atom, double charge)
CDPL_MOLPROP_API void clearMHMOPiCharge(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 isInRingOfSize(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, std::size_t size)
CDPL_MOLPROP_API std::size_t getIUPACGroup(const Chem::Atom &atom)
CDPL_MOLPROP_API bool isHeavy(const Chem::Atom &atom)
CDPL_MOLPROP_API std::size_t getHeavyBondCount(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t getExplicitChainAtomCount(const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API std::size_t getChainBondCount(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool hasPEOESigmaElectronegativity(const Chem::Atom &atom)
CDPL_MOLPROP_API std::size_t getHeavyAtomCount(const Chem::AtomContainer &cntnr)
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 isSemiMetal(const Chem::Atom &atom)
CDPL_MOLPROP_API unsigned int getHBondDonorType(const Chem::Atom &atom)
CDPL_MOLPROP_API void setHBondAcceptorType(Chem::Atom &atom, unsigned int type)
CDPL_MOLPROP_API unsigned int getVSEPRCoordinationGeometry(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, std::size_t steric_num)
const unsigned int DEFAULT
Represents the default set of atom properties.
Definition: Chem/AtomPropertyFlag.hpp:53
CDPL_MOLPROP_API double calcPiElectronegativity(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t getAtomCount(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, unsigned int type, bool strict=true)
CDPL_MOLPROP_API bool hasHBondDonorType(const Chem::Atom &atom)
CDPL_MOLPROP_API std::size_t getNumContainingSSSRRings(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
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 double getAtomicWeight(const Chem::Atom &atom)
CDPL_MOLPROP_API void setPEOESigmaElectronegativity(Chem::Atom &atom, double e_neg)
CDPL_MOLPROP_API unsigned int getHBondAcceptorType(const Chem::Atom &atom)
CDPL_MOLPROP_API bool isHalogen(const Chem::Atom &atom)
The namespace of the Chemical Data Processing Library.
CDPL_MOLPROP_API double getVdWRadius(const Chem::Atom &atom)
CDPL_MOLPROP_API double getAllredRochowElectronegativity(const Chem::Atom &atom)
CDPL_MOLPROP_API std::size_t calcValence(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 double getPEOESigmaCharge(const Chem::Atom &atom)
Definition of the preprocessor macro CDPL_MOLPROP_API.
CDPL_MOLPROP_API bool hasHydrophobicity(const Chem::Atom &atom)
#define CDPL_MOLPROP_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL_MOLPROP_API std::size_t getBondCount(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API double getPEOESigmaElectronegativity(const Chem::Atom &atom)
CDPL_MOLPROP_API void clearHBondAcceptorType(Chem::Atom &atom)
CDPL_MOLPROP_API std::size_t getExplicitChainBondCount(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool isChemicalElement(const Chem::Atom &atom)
CDPL_MOLPROP_API double getCovalentRadius(const Chem::Atom &atom, std::size_t order)
CDPL_MOLPROP_API void setPEOESigmaCharge(Chem::Atom &atom, double charge)
CDPL_MOLPROP_API bool hasHBondAcceptorType(const Chem::Atom &atom)
CDPL_MOLPROP_API std::size_t calcFreeValenceElectronCount(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t getAromaticAtomCount(const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API bool isNonMetal(const Chem::Atom &atom)
CDPL_MOLPROP_API bool isPlanarNitrogen(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 void clearHBondDonorType(Chem::Atom &atom)
CDPL_MOLPROP_API bool hasPEOESigmaCharge(const Chem::Atom &atom)
CDPL_MOLPROP_API std::size_t getElementValenceElectronCount(const Chem::Atom &atom)