atom

Fill in a module description here

 Element (formula:str, charge:int=0, coordinate=None)

Initialize self. See help(type(self)) for accurate signature.

	Type	Default	Details
formula	str		the chemical formula of the element
charge	int	0
coordinate	NoneType	None

from chemformula import ChemFormula

muscarine = ChemFormula("((CH3)3N)(C6H11O2)", charge = 1, name = "L-(+)-Muscarine")

muscarine.unicode

'((CH₃)₃N)(C₆H₁₁O₂)⁺'

muscarine.element

{'C': 9, 'H': 20, 'N': 1, 'O': 2}

muscarine.hill_formula

<chemformula.ChemFormulaString>

water = Element(formula='H2O', charge=-1)

water.__dict__

{'element': {'H': 2, 'O': 1},
 'unicode': 'H₂O',
 'charge': -1,
 'coordinate': None}

water.element['H']

water

H₂O

 Compound (*args:__main__.Element)

Initialize self. See help(type(self)) for accurate signature.

Element('H2O')

H₂O

Compound(Element('H2'), Element('O'))

<__main__.Compound>

 distance (a, b)

	Type	Details
a		the coordinate of point a
b		the coordinate of point b
Returns	float	the distance between vector a and vector b