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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::AtomContainer instances. More...
#include <string>#include "CDPL/MolProp/APIPrefix.hpp"#include "CDPL/MolProp/MassComposition.hpp"#include "CDPL/MolProp/ElementHistogram.hpp"#include "CDPL/Chem/Atom3DCoordinatesFunction.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::calcExplicitMass (const Chem::AtomContainer &cntnr) |
| Calculates the total mass of the explicit atoms in cntnr. More... | |
| CDPL_MOLPROP_API void | CDPL::MolProp::calcExplicitMassComposition (const Chem::AtomContainer &cntnr, MassComposition &mass_comp) |
| Calculates the per-element mass composition of the explicit atoms in cntnr. More... | |
| CDPL_MOLPROP_API void | CDPL::MolProp::generateExplicitMassCompositionString (const Chem::AtomContainer &cntnr, std::string &comp_str) |
| Generates a string representation of the per-element mass composition of the explicit atoms in cntnr. More... | |
| CDPL_MOLPROP_API void | CDPL::MolProp::generateExplicitMolecularFormula (const Chem::AtomContainer &cntnr, std::string &formula) |
| Generates the molecular formula of the explicit atoms in cntnr. More... | |
| CDPL_MOLPROP_API void | CDPL::MolProp::generateExplicitElementHistogram (const Chem::AtomContainer &cntnr, ElementHistogram &hist, bool append=false) |
| Generates the element histogram of the explicit atoms in cntnr. More... | |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getExplicitAtomCount (const Chem::AtomContainer &cntnr) |
| Returns the total number of explicit atoms in cntnr. More... | |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getExplicitAtomCount (const Chem::AtomContainer &cntnr, unsigned int type, bool strict=true) |
| Returns the number of explicit atoms in cntnr that match the given atom type. More... | |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getExplicitChainAtomCount (const Chem::AtomContainer &cntnr) |
| Returns the number of explicit chain (non-ring) atoms in cntnr. More... | |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getRingAtomCount (const Chem::AtomContainer &cntnr) |
| Returns the number of ring atoms in cntnr. More... | |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getAromaticAtomCount (const Chem::AtomContainer &cntnr) |
| Returns the number of aromatic atoms in cntnr. More... | |
| CDPL_MOLPROP_API std::size_t | CDPL::MolProp::getHeavyAtomCount (const Chem::AtomContainer &cntnr) |
| Returns the number of heavy (non-hydrogen) atoms in cntnr. More... | |
| CDPL_MOLPROP_API long | CDPL::MolProp::getNetFormalCharge (const Chem::AtomContainer &cntnr) |
| Returns the net formal charge of cntnr (sum of per-atom formal charges). More... | |
| CDPL_MOLPROP_API bool | CDPL::MolProp::calcDipoleMoment (const Chem::AtomContainer &cntnr, const Chem::Atom3DCoordinatesFunction &coords_func, Math::Vector3D &moment) |
| Calculates the dipole moment of cntnr using the supplied atom 3D-coordinates function. More... | |
| CDPL_MOLPROP_API bool | CDPL::MolProp::calcDipoleMoment (const Chem::AtomContainer &cntnr, Math::Vector3D &moment) |
| Calculates the dipole moment of cntnr using the standard atom 3D-coordinates accessor. More... | |
Declaration of functions that operate on Chem::AtomContainer instances.
1.9.1