Package rdkit :: Package Chem :: Module rdchem :: Class PeriodicTable

Class PeriodicTable

 object --+    
          |    
??.instance --+
              |
             PeriodicTable

A class which stores information from the Periodic Table.

It is not possible to create a PeriodicTable object directly from Python,
use GetPeriodicTable() to get the global table.

The PeriodicTable object can be queried for a variety of properties:

  - GetAtomicWeight

  - GetAtomicNumber

  - GetElementSymbol

  - GetRvdw (van der Waals radius)

  - GetRCovalent (covalent radius)

  - GetDefaultValence

  - GetValenceList

  - GetNOuterElecs (number of valence electrons)

  - GetMostCommonIsotope

  - GetMostCommonIsotopeMass

  - GetRb0

  - GetAbundanceForIsotope

  - GetMassForIsotope

When it makes sense, these can be queried using either an atomic number (integer)
or an atomic symbol (string)

Instance Methods

[hide private]

GetAbundanceForIsotope(...)
GetAbundanceForIsotope( (PeriodicTable)arg1, (int)arg2, (int)arg3) -> float :

GetAtomicNumber(...)
GetAtomicNumber( (PeriodicTable)arg1, (str)arg2) -> int :

GetAtomicWeight(...)
GetAtomicWeight( (PeriodicTable)arg1, (int)arg2) -> float :

GetDefaultValence(...)
GetDefaultValence( (PeriodicTable)arg1, (int)arg2) -> int :

GetElementSymbol(...)
GetElementSymbol( (PeriodicTable)arg1, (int)arg2) -> str :

GetMassForIsotope(...)
GetMassForIsotope( (PeriodicTable)arg1, (int)arg2, (int)arg3) -> float :

GetMostCommonIsotope(...)
GetMostCommonIsotope( (PeriodicTable)arg1, (int)arg2) -> int :

GetMostCommonIsotopeMass(...)
GetMostCommonIsotopeMass( (PeriodicTable)arg1, (int)arg2) -> float :

GetNOuterElecs(...)
GetNOuterElecs( (PeriodicTable)arg1, (int)arg2) -> int :

GetRb0(...)
GetRb0( (PeriodicTable)arg1, (int)arg2) -> float :

GetRcovalent(...)
GetRcovalent( (PeriodicTable)arg1, (int)arg2) -> float :

GetRvdw(...)
GetRvdw( (PeriodicTable)arg1, (int)arg2) -> float :

GetValenceList(...)
GetValenceList( (PeriodicTable)arg1, (int)arg2) -> _vecti :

__init__(...)
Raises an exception...

__reduce__(...)
helper for pickle

Inherited from unreachable.instance: __new__

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

GetAbundanceForIsotope(...)


GetAbundanceForIsotope( (PeriodicTable)arg1, (int)arg2, (int)arg3) -> float :

    C++ signature :
        double GetAbundanceForIsotope(RDKit::PeriodicTable {lvalue},unsigned int,unsigned int)

GetAbundanceForIsotope( (PeriodicTable)arg1, (str)arg2, (int)arg3) -> float :

    C++ signature :
        double GetAbundanceForIsotope(RDKit::PeriodicTable {lvalue},std::string,unsigned int)

GetAtomicNumber(...)


GetAtomicNumber( (PeriodicTable)arg1, (str)arg2) -> int :

    C++ signature :
        int GetAtomicNumber(RDKit::PeriodicTable {lvalue},std::string)

GetAtomicWeight(...)


GetAtomicWeight( (PeriodicTable)arg1, (int)arg2) -> float :

    C++ signature :
        double GetAtomicWeight(RDKit::PeriodicTable {lvalue},unsigned int)

GetAtomicWeight( (PeriodicTable)arg1, (str)arg2) -> float :

    C++ signature :
        double GetAtomicWeight(RDKit::PeriodicTable {lvalue},std::string)

GetDefaultValence(...)


GetDefaultValence( (PeriodicTable)arg1, (int)arg2) -> int :

    C++ signature :
        int GetDefaultValence(RDKit::PeriodicTable {lvalue},unsigned int)

GetDefaultValence( (PeriodicTable)arg1, (str)arg2) -> int :

    C++ signature :
        int GetDefaultValence(RDKit::PeriodicTable {lvalue},std::string)

GetElementSymbol(...)


GetElementSymbol( (PeriodicTable)arg1, (int)arg2) -> str :

    C++ signature :
        std::string GetElementSymbol(RDKit::PeriodicTable {lvalue},unsigned int)

GetMassForIsotope(...)


GetMassForIsotope( (PeriodicTable)arg1, (int)arg2, (int)arg3) -> float :

    C++ signature :
        double GetMassForIsotope(RDKit::PeriodicTable {lvalue},unsigned int,unsigned int)

GetMassForIsotope( (PeriodicTable)arg1, (str)arg2, (int)arg3) -> float :

    C++ signature :
        double GetMassForIsotope(RDKit::PeriodicTable {lvalue},std::string,unsigned int)

GetMostCommonIsotope(...)


GetMostCommonIsotope( (PeriodicTable)arg1, (int)arg2) -> int :

    C++ signature :
        int GetMostCommonIsotope(RDKit::PeriodicTable {lvalue},unsigned int)

GetMostCommonIsotope( (PeriodicTable)arg1, (str)arg2) -> int :

    C++ signature :
        int GetMostCommonIsotope(RDKit::PeriodicTable {lvalue},std::string)

GetMostCommonIsotopeMass(...)


GetMostCommonIsotopeMass( (PeriodicTable)arg1, (int)arg2) -> float :

    C++ signature :
        double GetMostCommonIsotopeMass(RDKit::PeriodicTable {lvalue},unsigned int)

GetMostCommonIsotopeMass( (PeriodicTable)arg1, (str)arg2) -> float :

    C++ signature :
        double GetMostCommonIsotopeMass(RDKit::PeriodicTable {lvalue},std::string)

GetNOuterElecs(...)


GetNOuterElecs( (PeriodicTable)arg1, (int)arg2) -> int :

    C++ signature :
        int GetNOuterElecs(RDKit::PeriodicTable {lvalue},unsigned int)

GetNOuterElecs( (PeriodicTable)arg1, (str)arg2) -> int :

    C++ signature :
        int GetNOuterElecs(RDKit::PeriodicTable {lvalue},std::string)

GetRb0(...)


GetRb0( (PeriodicTable)arg1, (int)arg2) -> float :

    C++ signature :
        double GetRb0(RDKit::PeriodicTable {lvalue},unsigned int)

GetRb0( (PeriodicTable)arg1, (str)arg2) -> float :

    C++ signature :
        double GetRb0(RDKit::PeriodicTable {lvalue},std::string)

GetRcovalent(...)


GetRcovalent( (PeriodicTable)arg1, (int)arg2) -> float :

    C++ signature :
        double GetRcovalent(RDKit::PeriodicTable {lvalue},unsigned int)

GetRcovalent( (PeriodicTable)arg1, (str)arg2) -> float :

    C++ signature :
        double GetRcovalent(RDKit::PeriodicTable {lvalue},std::string)

GetRvdw(...)


GetRvdw( (PeriodicTable)arg1, (int)arg2) -> float :

    C++ signature :
        double GetRvdw(RDKit::PeriodicTable {lvalue},unsigned int)

GetRvdw( (PeriodicTable)arg1, (str)arg2) -> float :

    C++ signature :
        double GetRvdw(RDKit::PeriodicTable {lvalue},std::string)

GetValenceList(...)


GetValenceList( (PeriodicTable)arg1, (int)arg2) -> _vecti :

    C++ signature :
        std::vector<int, std::allocator<int> > GetValenceList(RDKit::PeriodicTable {lvalue},unsigned int)

GetValenceList( (PeriodicTable)arg1, (str)arg2) -> _vecti :

    C++ signature :
        std::vector<int, std::allocator<int> > GetValenceList(RDKit::PeriodicTable {lvalue},std::string)

init(...)
(Constructor)

Raises an exception
This class cannot be instantiated from Python

Overrides: object.__init__

reduce(...)

helper for pickle

Overrides: object.__reduce__: (inherited documentation)

Class PeriodicTable

GetAbundanceForIsotope(...)

GetAtomicNumber(...)

GetAtomicWeight(...)

GetDefaultValence(...)

GetElementSymbol(...)

GetMassForIsotope(...)

GetMostCommonIsotope(...)

GetMostCommonIsotopeMass(...)

GetNOuterElecs(...)

GetRb0(...)

GetRcovalent(...)

GetRvdw(...)

GetValenceList(...)

__init__(...) (Constructor)

__reduce__(...)

init(...)
(Constructor)

reduce(...)