rmgpy.molecule.Element

class rmgpy.molecule.Element(number, symbol, name, mass, isotope=- 1, chemkin_name=None)

A chemical element. The attributes are:

Attribute

Type

Description

number

int

The atomic number of the element

symbol

str

The symbol used for the element

name

str

The IUPAC name of the element

mass

float

The mass of the element in kg/mol

cov_radius

float

Covalent bond radius in Angstrom

isotope

int

The isotope integer of the element

chemkin_name

str

The chemkin compatible representation of the element

This class is specifically for properties that all atoms of the same element share. Ideally there is only one instance of this class for each element.

chemkin_name

unicode

Type:

chemkin_name

cov_radius

‘float’

Type:

cov_radius

isotope

‘int’

Type:

isotope

mass

‘float’

Type:

mass

name

unicode

Type:

name

number

‘int’

Type:

number

symbol

unicode

Type:

symbol

rmgpy.molecule.get_element(value, int isotope=-1) Element

Return the Element object corresponding to the given parameter value. If an integer is provided, the value is treated as the atomic number. If a string is provided, the value is treated as the symbol. An ElementError is raised if no matching element is found.