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.