RDKit
Open-source cheminformatics and machine learning.
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Public Member Functions | Public Attributes | List of all members
RDKit::atomicData Class Reference

#include <atomic_data.h>

Public Member Functions

 atomicData (const std::string &dataLine)
 
 ~atomicData ()=default
 
int AtomicNum () const
 
int DefaultValence () const
 
int NumValence () const
 
const INT_VECT & ValenceList () const
 
double Mass () const
 
std::string Symbol () const
 
std::string Name () const
 
double Rcov () const
 
double Rb0 () const
 
double Rvdw () const
 
int NumOuterShellElec () const
 
int MostCommonIsotope () const
 
double MostCommonIsotopeMass () const
 
unsigned int Row () const
 

Public Attributes

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

Detailed Description

Definition at line 32 of file atomic_data.h.

Constructor & Destructor Documentation

◆ atomicData()

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

◆ ~atomicData()

RDKit::atomicData::~atomicData ( )
default

Member Function Documentation

◆ AtomicNum()

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

Definition at line 37 of file atomic_data.h.

◆ DefaultValence()

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

Definition at line 39 of file atomic_data.h.

◆ Mass()

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

Definition at line 45 of file atomic_data.h.

◆ MostCommonIsotope()

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

Definition at line 59 of file atomic_data.h.

◆ MostCommonIsotopeMass()

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

Definition at line 61 of file atomic_data.h.

◆ Name()

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

Definition at line 49 of file atomic_data.h.

◆ NumOuterShellElec()

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

Definition at line 57 of file atomic_data.h.

◆ NumValence()

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

Definition at line 41 of file atomic_data.h.

◆ Rb0()

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

Definition at line 53 of file atomic_data.h.

◆ Rcov()

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

Definition at line 51 of file atomic_data.h.

◆ Row()

unsigned int RDKit::atomicData::Row ( ) const
inline

Definition at line 63 of file atomic_data.h.

◆ Rvdw()

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

Definition at line 55 of file atomic_data.h.

◆ Symbol()

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

Definition at line 47 of file atomic_data.h.

◆ ValenceList()

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

Definition at line 43 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 66 of file atomic_data.h.

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