19 #ifndef __RD_ATOMIC_DATA_H 20 #define __RD_ATOMIC_DATA_H 40 int NumValence()
const {
return static_cast<int>(valence.size()); };
44 double Mass()
const {
return mass; };
46 std::string
Symbol()
const {
return symb; }
48 double Rcov()
const {
return rCov; }
50 double Rb0()
const {
return rB0; }
52 double Rvdw()
const {
return rVdw; }
61 std::map<unsigned int, std::pair<double, double> >
66 double rCov, rB0, rVdw;
73 double commonIsotopeMass;
int MostCommonIsotope() const
RDKIT_GRAPHMOL_EXPORT const double electronMass
RDKIT_GRAPHMOL_EXPORT const std::string periodicTableAtomData
int DefaultValence() const
#define RDKIT_GRAPHMOL_EXPORT
int NumOuterShellElec() const
std::string Symbol() const
std::vector< int > INT_VECT
const INT_VECT & ValenceList() const
RDKIT_GRAPHMOL_EXPORT const std::string isotopesAtomData[]
double MostCommonIsotopeMass() const
std::map< unsigned int, std::pair< double, double > > d_isotopeInfoMap