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

Detailed Description

Definition at line 26 of file atomic_data.h.

Constructor & Destructor Documentation

RDKit::atomicData::atomicData ( const std::string & dataLine )

RDKit::atomicData::~atomicData ( ) [inline]

Definition at line 29 of file atomic_data.h.

int RDKit::atomicData::AtomicNum ( ) const [inline]

Definition at line 31 of file atomic_data.h.

int RDKit::atomicData::DefaultValence ( ) const [inline]

Definition at line 33 of file atomic_data.h.

double RDKit::atomicData::Mass ( ) const [inline]

Definition at line 41 of file atomic_data.h.

int RDKit::atomicData::MostCommonIsotope ( ) const [inline]

Definition at line 55 of file atomic_data.h.

double RDKit::atomicData::MostCommonIsotopeMass ( ) const [inline]

Definition at line 57 of file atomic_data.h.

int RDKit::atomicData::NumOuterShellElec ( ) const [inline]

Definition at line 53 of file atomic_data.h.

int RDKit::atomicData::NumValence ( ) const [inline]

Definition at line 35 of file atomic_data.h.

double RDKit::atomicData::Rb0 ( ) const [inline]

Definition at line 49 of file atomic_data.h.

double RDKit::atomicData::Rcov ( ) const [inline]

Definition at line 47 of file atomic_data.h.

double RDKit::atomicData::Rvdw ( ) const [inline]

Definition at line 51 of file atomic_data.h.

std::string RDKit::atomicData::Symbol ( ) const [inline]

Definition at line 43 of file atomic_data.h.

const INT_VECT& RDKit::atomicData::ValenceList ( ) const [inline]

Definition at line 37 of file atomic_data.h.

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