RDKit::atomicData Class Reference

#include <atomic_data.h>

List of all members.

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

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Detailed Description

Definition at line 22 of file atomic_data.h.

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Constructor & Destructor Documentation

RDKit::atomicData::atomicData

(

const std::string &

dataLine

)

RDKit::atomicData::~atomicData

(

)

[inline]

Definition at line 25 of file atomic_data.h.

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Member Function Documentation

int RDKit::atomicData::AtomicNum

(

)

const [inline]

Definition at line 27 of file atomic_data.h.

int RDKit::atomicData::DefaultValence

(

)

const [inline]

Definition at line 29 of file atomic_data.h.

int RDKit::atomicData::NumValence

(

)

const [inline]

Definition at line 31 of file atomic_data.h.

const INT_VECT& RDKit::atomicData::ValenceList

(

)

const [inline]

Definition at line 33 of file atomic_data.h.

double RDKit::atomicData::Mass

(

)

const [inline]

Definition at line 37 of file atomic_data.h.

std::string RDKit::atomicData::Symbol

(

)

const [inline]

Definition at line 39 of file atomic_data.h.

double RDKit::atomicData::Rcov

(

)

const [inline]

Definition at line 43 of file atomic_data.h.

double RDKit::atomicData::Rb0

(

)

const [inline]

Definition at line 45 of file atomic_data.h.

double RDKit::atomicData::Rvdw

(

)

const [inline]

Definition at line 47 of file atomic_data.h.

int RDKit::atomicData::NumOuterShellElec

(

)

const [inline]

Definition at line 49 of file atomic_data.h.

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

• atomic_data.h