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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_MOLPROP_MOLECULARGRAPHFUNCTIONS_HPP
30 #define CDPL_MOLPROP_MOLECULARGRAPHFUNCTIONS_HPP
110 double damping = 0.48);
122 #endif // CDPL_MOLPROP_MOLECULARGRAPHFUNCTIONS_HPP
CDPL_MOLPROP_API void generateMolecularFormula(const Chem::MolecularGraph &molgraph, std::string &formula)
CDPL_MOLPROP_API std::size_t getHBondDonorAtomCount(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 getImplicitHydrogenCount(const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t getHydrogenBondCount(const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API double calcMass(const Chem::MolecularGraph &molgraph)
Definition of the type CDPL::MolProp::ElementHistogram.
CDPL_MOLPROP_API void perceiveHBondDonorAtomTypes(Chem::MolecularGraph &molgraph, bool overwrite)
CDPL_MOLPROP_API std::size_t getHBondAcceptorAtomCount(const Chem::MolecularGraph &molgraph)
A data type for the storage of element histograms of chemical compounds.
Definition: ElementHistogram.hpp:50
A data type for the storage of mass percent compositions of chemical compounds.
Definition: MassComposition.hpp:51
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 double calcMeanPolarizability(const Chem::MolecularGraph &molgraph)
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of constants in namespace CDPL::Chem::AtomPropertyFlag.
CDPL_MOLPROP_API std::size_t getComponentCount(const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t getChainAtomCount(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API void calcMHMOProperties(Chem::MolecularGraph &molgraph, bool overwrite)
CDPL_MOLPROP_API double calcLogS(const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t getRuleOfFiveScore(const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API std::size_t getChainBondCount(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
Definition of the type CDPL::MolProp::MassComposition.
const unsigned int DEFAULT
Represents the default set of atom properties.
Definition: Chem/AtomPropertyFlag.hpp:53
CDPL_MOLPROP_API std::size_t getAtomCount(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, unsigned int type, bool strict=true)
CDPL_MOLPROP_API void generateElementHistogram(const Chem::MolecularGraph &molgraph, ElementHistogram &hist, bool append=false)
CDPL_MOLPROP_API std::size_t getExplicitOrdinaryHydrogenCount(const Chem::MolecularGraph &molgraph, unsigned int flags=Chem::AtomPropertyFlag::DEFAULT)
The namespace of the Chemical Data Processing Library.
CDPL_MOLPROP_API void perceiveHBondAcceptorAtomTypes(Chem::MolecularGraph &molgraph, bool overwrite)
Definition of the preprocessor macro CDPL_MOLPROP_API.
#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 std::size_t calcCyclomaticNumber(const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API double calcXLogP(const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API void generateMassCompositionString(const Chem::MolecularGraph &molgraph, std::string &comp)
CDPL_MOLPROP_API void calcMassComposition(const Chem::MolecularGraph &molgraph, MassComposition &comp)
CDPL_MOLPROP_API double calcTPSA(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 calcAtomHydrophobicities(Chem::MolecularGraph &molgraph, bool overwrite, bool from_logp=false)