RDKit::PeriodicTable Class Reference

singleton class for retrieving information about atoms More...

`#include <PeriodicTable.h>`

## Public Member Functions

| ~PeriodicTable ()
double | getAtomicWeight (UINT atomicNumber) const
| returns the atomic weight More...
double | getAtomicWeight (const std::string &elementSymbol) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
double | getAtomicWeight (const char *elementSymbol) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
int | getAtomicNumber (const char *elementSymbol) const
| returns the atomic number More...
int | getAtomicNumber (const std::string &elementSymbol) const
| overload More...
std::string | getElementSymbol (UINT atomicNumber) const
| returns the atomic symbol More...
double | getRvdw (UINT atomicNumber) const
| returns the atom's van der Waals radius More...
double | getRvdw (const std::string &elementSymbol) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
double | getRvdw (const char *elementSymbol) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
double | getRcovalent (UINT atomicNumber) const
| returns the atom's covalent radius More...
double | getRcovalent (const std::string &elementSymbol) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
double | getRcovalent (const char *elementSymbol) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
double | getRb0 (UINT atomicNumber) const
| returns the atom's bond radius More...
double | getRb0 (const std::string &elementSymbol) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
double | getRb0 (const char *elementSymbol) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
int | getDefaultValence (UINT atomicNumber) const
| returns the atom's default valence More...
int | getDefaultValence (const std::string &elementSymbol) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
int | getDefaultValence (const char *elementSymbol) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
const INT_VECT & | getValenceList (UINT atomicNumber) const
const INT_VECT & | getValenceList (const std::string &elementSymbol) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
const INT_VECT & | getValenceList (const char *elementSymbol) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
int | getNouterElecs (UINT atomicNumber) const
| returns the number of outer shell electrons More...
int | getNouterElecs (const std::string &elementSymbol) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
int | getNouterElecs (const char *elementSymbol) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
int | getMostCommonIsotope (UINT atomicNumber) const
| returns the number of the most common isotope More...
int | getMostCommonIsotope (const std::string &elementSymbol) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
int | getMostCommonIsotope (const char *elementSymbol) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
double | getMostCommonIsotopeMass (UINT atomicNumber) const
| returns the mass of the most common isotope More...
double | getMostCommonIsotopeMass (const std::string &elementSymbol) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
double | getMostCommonIsotopeMass (const char *elementSymbol) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
double | getMassForIsotope (UINT atomicNumber, UINT isotope) const
double | getMassForIsotope (const std::string &elementSymbol, UINT isotope) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
double | getMassForIsotope (const char *elementSymbol, UINT isotope) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
double | getAbundanceForIsotope (UINT atomicNumber, UINT isotope) const
double | getAbundanceForIsotope (const std::string &elementSymbol, UINT isotope) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
double | getAbundanceForIsotope (const char *elementSymbol, UINT isotope) const
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
bool | moreElectroNegative (UINT anum1, UINT anum2) const
| convenience function to determine which atom is more electronegative More...

## Static Public Member Functions

static PeriodicTable * | getTable ()
| returns a pointer to the singleton PeriodicTable More...

## Detailed Description

singleton class for retrieving information about atoms

Use the singleton like this:

    const PeriodicTable *tbl = PeriodicTable::getTable();
    tbl->getAtomicWeight(6); // get atomic weight for Carbon
    tbl->getAtomicWeight("C"); // get atomic weight for Carbon

Definition at line 32 of file PeriodicTable.h.

## Constructor & Destructor Documentation

## ~PeriodicTable()

RDKit::PeriodicTable::~PeriodicTable | ( |  | ) |

inline

Definition at line 47 of file PeriodicTable.h.

## Member Function Documentation

## getAbundanceForIsotope() [1/3]

double RDKit::PeriodicTable::getAbundanceForIsotope | ( | const char * | elementSymbol,
|  | UINT | isotope
| ) |  | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 278 of file PeriodicTable.h.

## getAbundanceForIsotope() [2/3]

double RDKit::PeriodicTable::getAbundanceForIsotope | ( | const std::string & | elementSymbol,
|  | UINT | isotope
| ) |  | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 271 of file PeriodicTable.h.

References PRECONDITION.

## getAbundanceForIsotope() [3/3]

double RDKit::PeriodicTable::getAbundanceForIsotope | ( | UINT | atomicNumber,
|  | UINT | isotope
| ) |  | const

inline

returns the abundance of a particular isotope; zero if that isotope is unknown.

Definition at line 258 of file PeriodicTable.h.

References PRECONDITION.

## getAtomicNumber() [1/2]

int RDKit::PeriodicTable::getAtomicNumber | ( | const char * | elementSymbol | ) | const

inline

returns the atomic number

Definition at line 71 of file PeriodicTable.h.

References RDKit::StructureCheck::getAtomicNumber().

## getAtomicNumber() [2/2]

int RDKit::PeriodicTable::getAtomicNumber | ( | const std::string & | elementSymbol | ) | const

inline

overload

Definition at line 77 of file PeriodicTable.h.

References POSTCONDITION.

## getAtomicWeight() [1/3]

double RDKit::PeriodicTable::getAtomicWeight | ( | const char * | elementSymbol | ) | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 66 of file PeriodicTable.h.

## getAtomicWeight() [2/3]

double RDKit::PeriodicTable::getAtomicWeight | ( | const std::string & | elementSymbol | ) | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 59 of file PeriodicTable.h.

References PRECONDITION.

## getAtomicWeight() [3/3]

double RDKit::PeriodicTable::getAtomicWeight | ( | UINT | atomicNumber | ) | const

inline

returns the atomic weight

Definition at line 53 of file PeriodicTable.h.

References PRECONDITION.

## getDefaultValence() [1/3]

int RDKit::PeriodicTable::getDefaultValence | ( | const char * | elementSymbol | ) | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 161 of file PeriodicTable.h.

## getDefaultValence() [2/3]

int RDKit::PeriodicTable::getDefaultValence | ( | const std::string & | elementSymbol | ) | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 155 of file PeriodicTable.h.

References PRECONDITION.

## getDefaultValence() [3/3]

int RDKit::PeriodicTable::getDefaultValence | ( | UINT | atomicNumber | ) | const

inline

returns the atom's default valence

Definition at line 150 of file PeriodicTable.h.

References PRECONDITION.

## getElementSymbol()

std::string RDKit::PeriodicTable::getElementSymbol | ( | UINT | atomicNumber | ) | const

inline

returns the atomic symbol

Definition at line 96 of file PeriodicTable.h.

References PRECONDITION.

## getMassForIsotope() [1/3]

double RDKit::PeriodicTable::getMassForIsotope | ( | const char * | elementSymbol,
|  | UINT | isotope
| ) |  | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 253 of file PeriodicTable.h.

## getMassForIsotope() [2/3]

double RDKit::PeriodicTable::getMassForIsotope | ( | const std::string & | elementSymbol,
|  | UINT | isotope
| ) |  | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 246 of file PeriodicTable.h.

References PRECONDITION.

## getMassForIsotope() [3/3]

double RDKit::PeriodicTable::getMassForIsotope | ( | UINT | atomicNumber,
|  | UINT | isotope
| ) |  | const

inline

returns the mass of a particular isotope; zero if that isotope is unknown.

Definition at line 233 of file PeriodicTable.h.

References PRECONDITION.

## getMostCommonIsotope() [1/3]

int RDKit::PeriodicTable::getMostCommonIsotope | ( | const char * | elementSymbol | ) | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 211 of file PeriodicTable.h.

## getMostCommonIsotope() [2/3]

int RDKit::PeriodicTable::getMostCommonIsotope | ( | const std::string & | elementSymbol | ) | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 205 of file PeriodicTable.h.

References PRECONDITION.

## getMostCommonIsotope() [3/3]

int RDKit::PeriodicTable::getMostCommonIsotope | ( | UINT | atomicNumber | ) | const

inline

returns the number of the most common isotope

Definition at line 200 of file PeriodicTable.h.

References PRECONDITION.

## getMostCommonIsotopeMass() [1/3]

double RDKit::PeriodicTable::getMostCommonIsotopeMass | ( | const char * | elementSymbol | ) | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 227 of file PeriodicTable.h.

## getMostCommonIsotopeMass() [2/3]

double RDKit::PeriodicTable::getMostCommonIsotopeMass | ( | const std::string & | elementSymbol | ) | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 221 of file PeriodicTable.h.

References PRECONDITION.

## getMostCommonIsotopeMass() [3/3]

double RDKit::PeriodicTable::getMostCommonIsotopeMass | ( | UINT | atomicNumber | ) | const

inline

returns the mass of the most common isotope

Definition at line 216 of file PeriodicTable.h.

References PRECONDITION.

## getNouterElecs() [1/3]

int RDKit::PeriodicTable::getNouterElecs | ( | const char * | elementSymbol | ) | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 195 of file PeriodicTable.h.

## getNouterElecs() [2/3]

int RDKit::PeriodicTable::getNouterElecs | ( | const std::string & | elementSymbol | ) | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 189 of file PeriodicTable.h.

References PRECONDITION.

## getNouterElecs() [3/3]

int RDKit::PeriodicTable::getNouterElecs | ( | UINT | atomicNumber | ) | const

inline

returns the number of outer shell electrons

Definition at line 184 of file PeriodicTable.h.

References PRECONDITION.

## getRb0() [1/3]

double RDKit::PeriodicTable::getRb0 | ( | const char * | elementSymbol | ) | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 145 of file PeriodicTable.h.

## getRb0() [2/3]

double RDKit::PeriodicTable::getRb0 | ( | const std::string & | elementSymbol | ) | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 139 of file PeriodicTable.h.

References PRECONDITION.

## getRb0() [3/3]

double RDKit::PeriodicTable::getRb0 | ( | UINT | atomicNumber | ) | const

inline

returns the atom's bond radius

Definition at line 134 of file PeriodicTable.h.

References PRECONDITION.

## getRcovalent() [1/3]

double RDKit::PeriodicTable::getRcovalent | ( | const char * | elementSymbol | ) | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 129 of file PeriodicTable.h.

## getRcovalent() [2/3]

double RDKit::PeriodicTable::getRcovalent | ( | const std::string & | elementSymbol | ) | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 123 of file PeriodicTable.h.

References PRECONDITION.

## getRcovalent() [3/3]

double RDKit::PeriodicTable::getRcovalent | ( | UINT | atomicNumber | ) | const

inline

returns the atom's covalent radius

Definition at line 118 of file PeriodicTable.h.

References PRECONDITION.

## getRvdw() [1/3]

double RDKit::PeriodicTable::getRvdw | ( | const char * | elementSymbol | ) | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 113 of file PeriodicTable.h.

## getRvdw() [2/3]

double RDKit::PeriodicTable::getRvdw | ( | const std::string & | elementSymbol | ) | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 107 of file PeriodicTable.h.

References PRECONDITION.

## getRvdw() [3/3]

double RDKit::PeriodicTable::getRvdw | ( | UINT | atomicNumber | ) | const

inline

returns the atom's van der Waals radius

Definition at line 102 of file PeriodicTable.h.

References PRECONDITION.

## getTable()

static PeriodicTable* RDKit::PeriodicTable::getTable | ( |  | ) |

static

returns a pointer to the singleton PeriodicTable

## getValenceList() [1/3]

const INT_VECT& RDKit::PeriodicTable::getValenceList | ( | const char * | elementSymbol | ) | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 179 of file PeriodicTable.h.

## getValenceList() [2/3]

const INT_VECT& RDKit::PeriodicTable::getValenceList | ( | const std::string & | elementSymbol | ) | const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 173 of file PeriodicTable.h.

References PRECONDITION.

## getValenceList() [3/3]

const INT_VECT& RDKit::PeriodicTable::getValenceList | ( | UINT | atomicNumber | ) | const

inline

returns a vector of all stable valences. For atoms where we really don't have any idea what a reasonable maximum valence is (like transition metals), the vector ends with -1

Definition at line 168 of file PeriodicTable.h.

References PRECONDITION.

## moreElectroNegative()

bool RDKit::PeriodicTable::moreElectroNegative | ( | UINT | anum1,
|  | UINT | anum2
| ) |  | const

inline

convenience function to determine which atom is more electronegative

check if atom with atomic number `anum1` is more electronegative than the one with `anum2` this is rather lame but here is how we do it

- the atom with the higher number of outer shell electrons is considered more electronegative
- if the # of outer shell elecs are the same the atom with the lower atomic weight is more electronegative

Definition at line 294 of file PeriodicTable.h.

References PRECONDITION.

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

- PeriodicTable.h