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
Overload:
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