RDKit
Open-source cheminformatics and machine learning.
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_VECTValenceList () 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 31 of file atomic_data.h.

Constructor & Destructor Documentation

◆ atomicData()

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

◆ ~atomicData()

RDKit::atomicData::~atomicData ( )
inline

Definition at line 34 of file atomic_data.h.

Member Function Documentation

◆ AtomicNum()

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

Definition at line 36 of file atomic_data.h.

◆ DefaultValence()

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

Definition at line 38 of file atomic_data.h.

◆ Mass()

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

Definition at line 44 of file atomic_data.h.

◆ MostCommonIsotope()

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

Definition at line 56 of file atomic_data.h.

◆ MostCommonIsotopeMass()

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

Definition at line 58 of file atomic_data.h.

◆ NumOuterShellElec()

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

Definition at line 54 of file atomic_data.h.

◆ NumValence()

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

Definition at line 40 of file atomic_data.h.

◆ Rb0()

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

Definition at line 50 of file atomic_data.h.

◆ Rcov()

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

Definition at line 48 of file atomic_data.h.

◆ Rvdw()

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

Definition at line 52 of file atomic_data.h.

◆ Symbol()

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

Definition at line 46 of file atomic_data.h.

◆ ValenceList()

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

Definition at line 42 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 62 of file atomic_data.h.


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