Chemical Data Processing Library C++ API - Version 1.1.1
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Declaration of functions that operate on Chem::Bond instances. More...
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Namespaces | |
CDPL | |
The namespace of the Chemical Data Processing Library. | |
CDPL::Chem | |
Contains classes and functions related to chemistry. | |
CDPL::MolProp | |
Contains classes and functions related to the calculation/preciction of physicochemical molecular properties. | |
Functions | |
CDPL_MOLPROP_API double | CDPL::MolProp::getMHMOPiOrder (const Chem::Bond &bond) |
CDPL_MOLPROP_API void | CDPL::MolProp::setMHMOPiOrder (Chem::Bond &bond, double order) |
CDPL_MOLPROP_API void | CDPL::MolProp::clearMHMOPiOrder (Chem::Bond &bond) |
CDPL_MOLPROP_API bool | CDPL::MolProp::hasMHMOPiOrder (const Chem::Bond &atom) |
CDPL_MOLPROP_API double | CDPL::MolProp::calcPolarizability (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, double damping=0.75) |
CDPL_MOLPROP_API bool | CDPL::MolProp::isInRing (const Chem::Bond &Bond, const Chem::MolecularGraph &molgraph) |
CDPL_MOLPROP_API bool | CDPL::MolProp::isInRingOfSize (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, std::size_t size) |
CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getNumContainingSSSRRings (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph) |
CDPL_MOLPROP_API bool | CDPL::MolProp::isHydrogenRotor (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph) |
CDPL_MOLPROP_API bool | CDPL::MolProp::isHeteroAtomHydrogenRotor (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph) |
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) |
CDPL_MOLPROP_API bool | CDPL::MolProp::isHydrogenBond (const Chem::Bond &bond) |
CDPL_MOLPROP_API bool | CDPL::MolProp::isAmideBond (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, bool c_only=false, bool db_o_only=false) |
Declaration of functions that operate on Chem::Bond instances.