Chemical Data Processing Library C++ API - Version 1.1.1
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Declaration of functions that operate on Chem::MolecularGraph instances. More...
#include <string>
#include <cstddef>
#include "CDPL/MolProp/APIPrefix.hpp"
#include "CDPL/MolProp/MassComposition.hpp"
#include "CDPL/MolProp/ElementHistogram.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::calcMass (const Chem::MolecularGraph &molgraph) |
CDPL_MOLPROP_API void | CDPL::MolProp::calcMassComposition (const Chem::MolecularGraph &molgraph, MassComposition &comp) |
CDPL_MOLPROP_API void | CDPL::MolProp::generateMassCompositionString (const Chem::MolecularGraph &molgraph, std::string &comp) |
CDPL_MOLPROP_API void | CDPL::MolProp::generateMolecularFormula (const Chem::MolecularGraph &molgraph, std::string &formula) |
CDPL_MOLPROP_API void | CDPL::MolProp::generateElementHistogram (const Chem::MolecularGraph &molgraph, ElementHistogram &hist, bool append=false) |
CDPL_MOLPROP_API std::size_t | CDPL::MolProp::calcCyclomaticNumber (const Chem::MolecularGraph &molgraph) |
CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getAtomCount (const Chem::MolecularGraph &molgraph) |
CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getAtomCount (const Chem::MolecularGraph &molgraph, unsigned int type, bool strict=true) |
CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getImplicitHydrogenCount (const Chem::MolecularGraph &molgraph) |
CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getOrdinaryHydrogenCount (const Chem::MolecularGraph &molgraph, unsigned int flags=Chem::AtomPropertyFlag::DEFAULT) |
CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getExplicitOrdinaryHydrogenCount (const Chem::MolecularGraph &molgraph, unsigned int flags=Chem::AtomPropertyFlag::DEFAULT) |
CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getChainAtomCount (const Chem::MolecularGraph &molgraph) |
CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getHBondAcceptorAtomCount (const Chem::MolecularGraph &molgraph) |
CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getHBondDonorAtomCount (const Chem::MolecularGraph &molgraph) |
CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getBondCount (const Chem::MolecularGraph &molgraph) |
CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getBondCount (const Chem::MolecularGraph &molgraph, std::size_t order, bool inc_aro=true) |
CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getHydrogenBondCount (const Chem::MolecularGraph &molgraph) |
CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getChainBondCount (const Chem::MolecularGraph &molgraph) |
CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getRotatableBondCount (const Chem::MolecularGraph &molgraph, bool h_rotors=false, bool ring_bonds=false, bool amide_bonds=false) |
CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getComponentCount (const Chem::MolecularGraph &molgraph) |
CDPL_MOLPROP_API double | CDPL::MolProp::calcXLogP (const Chem::MolecularGraph &molgraph) |
CDPL_MOLPROP_API double | CDPL::MolProp::calcLogS (const Chem::MolecularGraph &molgraph) |
CDPL_MOLPROP_API double | CDPL::MolProp::calcTPSA (const Chem::MolecularGraph &molgraph) |
CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getRuleOfFiveScore (const Chem::MolecularGraph &molgraph) |
CDPL_MOLPROP_API double | CDPL::MolProp::calcMeanPolarizability (const Chem::MolecularGraph &molgraph) |
CDPL_MOLPROP_API void | CDPL::MolProp::calcPEOEProperties (Chem::MolecularGraph &molgraph, bool overwrite, std::size_t num_iter=20, double damping=0.48) |
CDPL_MOLPROP_API void | CDPL::MolProp::calcMHMOProperties (Chem::MolecularGraph &molgraph, bool overwrite) |
CDPL_MOLPROP_API void | CDPL::MolProp::calcAtomHydrophobicities (Chem::MolecularGraph &molgraph, bool overwrite, bool from_logp=false) |
CDPL_MOLPROP_API void | CDPL::MolProp::perceiveHBondDonorAtomTypes (Chem::MolecularGraph &molgraph, bool overwrite) |
CDPL_MOLPROP_API void | CDPL::MolProp::perceiveHBondAcceptorAtomTypes (Chem::MolecularGraph &molgraph, bool overwrite) |
Declaration of functions that operate on Chem::MolecularGraph instances.