httk.atomistic.models.formula.anonymous

The canonical anonymous chemical-formula value class.

Classes

AnonymousFormula

Store a strictly canonical OPTIMADE anonymous chemical formula.

Module Contents

class httk.atomistic.models.formula.anonymous.AnonymousFormula(backend, **hints)[source]

Bases: httk.atomistic.models.formula.backend.ChemicalFormulaBackend, str

Store a strictly canonical OPTIMADE anonymous chemical formula.

Parameters:

formula – The canonical anonymous formula text.

property is_anonymous: bool[source]

Return whether the formula uses anonymous labels.

property amounts: tuple[tuple[str, fractions.Fraction], Ellipsis][source]

Return the anonymous coefficients as exact amounts.