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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_MOLPROP_BONDFUNCTIONS_HPP
30 #define CDPL_MOLPROP_BONDFUNCTIONS_HPP
81 #endif // CDPL_MOLPROP_BONDFUNCTIONS_HPP
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 getMHMOPiOrder(const Chem::Bond &bond)
Bond.
Definition: Bond.hpp:50
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 void setMHMOPiOrder(Chem::Bond &bond, double order)
CDPL_MOLPROP_API bool isInRing(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL_MOLPROP_API bool isInRingOfSize(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, std::size_t size)
CDPL_MOLPROP_API bool isHeteroAtomHydrogenRotor(const Chem::Bond &bond, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API void clearMHMOPiOrder(Chem::Bond &bond)
CDPL_MOLPROP_API std::size_t getNumContainingSSSRRings(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API bool hasMHMOPiOrder(const Chem::Bond &atom)
CDPL_MOLPROP_API bool isHydrogenBond(const Chem::Bond &bond)
The namespace of the Chemical Data Processing Library.
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 bool isHydrogenRotor(const Chem::Bond &bond, const Chem::MolecularGraph &molgraph)
CDPL_MOLPROP_API double calcPolarizability(const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, double damping=0.75)