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Chemical Data Processing Library C++ API - Version 1.2.0
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Chemical Data Processing Library C++ API - Version 1.2.0
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Declaration of functions that operate on Chem::Atom instances. More...
#include <cstddef>#include <string>#include "CDPL/MolProp/APIPrefix.hpp"#include "CDPL/Chem/AtomPropertyFlag.hpp"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::getHydrophobicity (const Chem::Atom &atom) |
| CDPL_MOLPROP_API void | CDPL::MolProp::setHydrophobicity (Chem::Atom &atom, double hyd) |
| CDPL_MOLPROP_API void | CDPL::MolProp::clearHydrophobicity (Chem::Atom &atom) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::hasHydrophobicity (const Chem::Atom &atom) |
| CDPL_MOLPROP_API double | CDPL::MolProp::getPEOESigmaCharge (const Chem::Atom &atom) |
| CDPL_MOLPROP_API void | CDPL::MolProp::setPEOESigmaCharge (Chem::Atom &atom, double charge) |
| CDPL_MOLPROP_API void | CDPL::MolProp::clearPEOESigmaCharge (Chem::Atom &atom) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::hasPEOESigmaCharge (const Chem::Atom &atom) |
| CDPL_MOLPROP_API double | CDPL::MolProp::getPEOESigmaElectronegativity (const Chem::Atom &atom) |
| CDPL_MOLPROP_API void | CDPL::MolProp::setPEOESigmaElectronegativity (Chem::Atom &atom, double e_neg) |
| CDPL_MOLPROP_API void | CDPL::MolProp::clearPEOESigmaElectronegativity (Chem::Atom &atom) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::hasPEOESigmaElectronegativity (const Chem::Atom &atom) |
| CDPL_MOLPROP_API double | CDPL::MolProp::getMHMOPiCharge (const Chem::Atom &atom) |
| CDPL_MOLPROP_API void | CDPL::MolProp::setMHMOPiCharge (Chem::Atom &atom, double charge) |
| CDPL_MOLPROP_API void | CDPL::MolProp::clearMHMOPiCharge (Chem::Atom &atom) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::hasMHMOPiCharge (const Chem::Atom &atom) |
| CDPL_MOLPROP_API unsigned int | CDPL::MolProp::getHBondDonorType (const Chem::Atom &atom) |
| CDPL_MOLPROP_API void | CDPL::MolProp::setHBondDonorType (Chem::Atom &atom, unsigned int type) |
| CDPL_MOLPROP_API void | CDPL::MolProp::clearHBondDonorType (Chem::Atom &atom) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::hasHBondDonorType (const Chem::Atom &atom) |
| CDPL_MOLPROP_API unsigned int | CDPL::MolProp::getHBondAcceptorType (const Chem::Atom &atom) |
| CDPL_MOLPROP_API void | CDPL::MolProp::setHBondAcceptorType (Chem::Atom &atom, unsigned int type) |
| CDPL_MOLPROP_API void | CDPL::MolProp::clearHBondAcceptorType (Chem::Atom &atom) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::hasHBondAcceptorType (const Chem::Atom &atom) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isInRing (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isInRingOfSize (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, std::size_t size) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getNumContainingSSSRRings (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API double | CDPL::MolProp::getAtomicWeight (const Chem::Atom &atom) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getIUPACGroup (const Chem::Atom &atom) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getPeriod (const Chem::Atom &atom) |
| CDPL_MOLPROP_API double | CDPL::MolProp::getVdWRadius (const Chem::Atom &atom) |
| CDPL_MOLPROP_API double | CDPL::MolProp::getCovalentRadius (const Chem::Atom &atom, std::size_t order) |
| CDPL_MOLPROP_API double | CDPL::MolProp::getAllredRochowElectronegativity (const Chem::Atom &atom) |
| CDPL_MOLPROP_API const std::string & | CDPL::MolProp::getElementName (const Chem::Atom &atom) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getElementValenceElectronCount (const Chem::Atom &atom) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isChemicalElement (const Chem::Atom &atom) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isMainGroupElement (const Chem::Atom &atom) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isMetal (const Chem::Atom &atom) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isTransitionMetal (const Chem::Atom &atom) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isNonMetal (const Chem::Atom &atom) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isSemiMetal (const Chem::Atom &atom) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isHalogen (const Chem::Atom &atom) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isNobleGas (const Chem::Atom &atom) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isOrdinaryHydrogen (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, unsigned int flags=Chem::AtomPropertyFlag::DEFAULT) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isHeavy (const Chem::Atom &atom) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isUnsaturated (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isHBondAcceptor (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isHBondDonor (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isCarbonylLike (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, bool c_only=false, bool db_o_only=false) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isAmideCenter (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, bool c_only=false, bool db_o_only=false) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isAmideNitrogen (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, bool c_only=false, bool db_o_only=false) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isInvertibleNitrogen (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isPlanarNitrogen (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isBridgehead (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, bool bridged_only) |
| CDPL_MOLPROP_API bool | CDPL::MolProp::isSpiroCenter (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getOrdinaryHydrogenCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, unsigned int flags=Chem::AtomPropertyFlag::DEFAULT) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getExplicitAtomCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, unsigned int type, bool strict=true) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getAtomCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, unsigned int type, bool strict=true) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getExplicitChainAtomCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getChainAtomCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getRingAtomCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getAromaticAtomCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getHeavyAtomCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getExplicitBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getExplicitBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, std::size_t order) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getExplicitBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, std::size_t order, unsigned int type, bool strict=true) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, std::size_t order) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, std::size_t order, unsigned int type, bool strict=true) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getExplicitChainBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getChainBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getRingBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getAromaticBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getHeavyBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getRotatableBondCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, bool h_rotors=false, bool ring_bonds=false, bool amide_bonds=false) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::calcExplicitValence (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::calcValence (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::calcFreeValenceElectronCount (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::calcValenceElectronCount (const Chem::Atom &atom) |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::calcStericNumber (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API unsigned int | CDPL::MolProp::getVSEPRCoordinationGeometry (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, std::size_t steric_num) |
| CDPL_MOLPROP_API unsigned int | CDPL::MolProp::getVSEPRCoordinationGeometry (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API double | CDPL::MolProp::getHybridPolarizability (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API double | CDPL::MolProp::calcEffectivePolarizability (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, double damping=0.75) |
| CDPL_MOLPROP_API double | CDPL::MolProp::calcTotalPartialCharge (const Chem::Atom &atom) |
| CDPL_MOLPROP_API double | CDPL::MolProp::calcLonePairElectronegativity (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API double | CDPL::MolProp::calcPiElectronegativity (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) |
| CDPL_MOLPROP_API double | CDPL::MolProp::calcInductiveEffect (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, std::size_t num_bonds=10) |
Declaration of functions that operate on Chem::Atom instances.
1.9.1