MassExplainer

class pyopenms.MassExplainer

Bases: object

Cython implementation of _MassExplainer

Original C++ documentation is available here

__init__()

Overload:

__init__(self) → None

Computes empirical formulas for given mass differences using a set of allowed elements

Overload:

__init__(self, in_0: MassExplainer) → None

Overload:

__init__(self, adduct_base: List[Adduct]) → None

Overload:

__init__(self, q_min: int, q_max: int, max_span: int, thresh_logp: float) → None

Methods

__init__
compute(self)	Fill map with possible mass-differences along with their explanation
getAdductBase(self)	Returns the set of adducts
getCompomerById(self, id)	Returns a compomer by its Id (useful after a query() )
setAdductBase(self, adduct_base)	Sets the set of possible adducts

compute(self) → None

Fill map with possible mass-differences along with their explanation

getAdductBase(self) → List[Adduct]

Returns the set of adducts

getCompomerById(self, id: int) → Compomer

Returns a compomer by its Id (useful after a query() )

setAdductBase(self, adduct_base: List[Adduct]) → None

Sets the set of possible adducts