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Chemical Data Processing Library C++ API - Version 1.4.0
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Chemical Data Processing Library C++ API - Version 1.4.0
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Declaration of functions that operate on Chem::Bond instances. More...
Go to the source code of this file.
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) |
| Returns the value of the MolProp::BondProperty::MHMO_PI_ORDER property of the bond bond. More... | |
| CDPL_MOLPROP_API void | CDPL::MolProp::setMHMOPiOrder (Chem::Bond &bond, double order) |
| Sets the value of the MolProp::BondProperty::MHMO_PI_ORDER property of the bond bond to order. More... | |
| CDPL_MOLPROP_API void | CDPL::MolProp::clearMHMOPiOrder (Chem::Bond &bond) |
| Clears the value of the MolProp::BondProperty::MHMO_PI_ORDER property of the bond bond. More... | |
| CDPL_MOLPROP_API bool | CDPL::MolProp::hasMHMOPiOrder (const Chem::Bond &atom) |
| Tells whether the MolProp::BondProperty::MHMO_PI_ORDER property of the bond bond is set. More... | |
| CDPL_MOLPROP_API double | CDPL::MolProp::calcPolarizability (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, double damping=0.75) |
| Calculates the bond polarizability of the bond bond within the molecular graph molgraph. More... | |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isInRing (const Chem::Bond &Bond, const Chem::MolecularGraph &molgraph) |
| Tells whether the bond bond is part of any ring of the molecular graph molgraph. More... | |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isInRingOfSize (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, std::size_t size) |
| Tells whether the bond bond is part of a ring of the specified size in the molecular graph molgraph. More... | |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getNumContainingSSSRRings (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph) |
| Returns the number of SSSR rings of the molecular graph molgraph that contain the bond bond. More... | |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isHydrogenRotor (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph) |
| Tells whether the bond bond is a rotatable bond whose rotation only moves hydrogen atoms. More... | |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isHeteroAtomHydrogenRotor (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph) |
| Tells whether the bond bond is a heteroatom hydrogen-only rotor. More... | |
| 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) |
| Tells whether the bond bond is rotatable. More... | |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isHydrogenBond (const Chem::Bond &bond) |
| Tells whether the bond bond is a hydrogen bond (one of the bonded atoms is a hydrogen). More... | |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isAmideBond (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, bool c_only=false, bool db_o_only=false) |
| Tells whether bond is an amide bond in the molecular graph molgraph. More... | |
Declaration of functions that operate on Chem::Bond instances.
1.9.1