RDKit::atomicData Class Reference

#include <atomic_data.h>

Public Member Functions
	atomicData (const std::string &dataLine)
	~atomicData ()
int	AtomicNum () const
int	DefaultValence () const
int	NumValence () const
const INT_VECT &	ValenceList () const
double	Mass () const
std::string	Symbol () const
double	Rcov () const
double	Rb0 () const
double	Rvdw () const
int	NumOuterShellElec () const
int	MostCommonIsotope () const
double	MostCommonIsotopeMass () const

Public Attributes
std::map< unsigned int, std::pair< double, double > >	d_isotopeInfoMap

Detailed Description

Definition at line 30 of file atomic_data.h.

Constructor & Destructor Documentation

atomicData()

RDKit::atomicData::atomicData

(

const std::string &

dataLine

)

~atomicData()

RDKit::atomicData::~atomicData ( )

inline

Definition at line 33 of file atomic_data.h.

Member Function Documentation

AtomicNum()

int RDKit::atomicData::AtomicNum ( ) const

inline

Definition at line 35 of file atomic_data.h.

DefaultValence()

int RDKit::atomicData::DefaultValence ( ) const

inline

Definition at line 37 of file atomic_data.h.

Mass()

double RDKit::atomicData::Mass ( ) const

inline

Definition at line 43 of file atomic_data.h.

MostCommonIsotope()

int RDKit::atomicData::MostCommonIsotope ( ) const

inline

Definition at line 55 of file atomic_data.h.

MostCommonIsotopeMass()

double RDKit::atomicData::MostCommonIsotopeMass ( ) const

inline

Definition at line 57 of file atomic_data.h.

NumOuterShellElec()

int RDKit::atomicData::NumOuterShellElec ( ) const

inline

Definition at line 53 of file atomic_data.h.

NumValence()

int RDKit::atomicData::NumValence ( ) const

inline

Definition at line 39 of file atomic_data.h.

Rb0()

double RDKit::atomicData::Rb0 ( ) const

inline

Definition at line 49 of file atomic_data.h.

Rcov()

double RDKit::atomicData::Rcov ( ) const

inline

Definition at line 47 of file atomic_data.h.

Rvdw()

double RDKit::atomicData::Rvdw ( ) const

inline

Definition at line 51 of file atomic_data.h.

Symbol()

std::string RDKit::atomicData::Symbol ( ) const

inline

Definition at line 45 of file atomic_data.h.

ValenceList()

const INT_VECT& RDKit::atomicData::ValenceList ( ) const

inline

Definition at line 41 of file atomic_data.h.

Member Data Documentation

d_isotopeInfoMap

std::map<unsigned int, std::pair<double, double> > RDKit::atomicData::d_isotopeInfoMap

Definition at line 61 of file atomic_data.h.

---

The documentation for this class was generated from the following file:

• atomic_data.h