MassExplainer

class pyopenms.MassExplainer

Bases: object

Cython implementation of _MassExplainer

Documentation is available at http://www.openms.de/current_doxygen/html/classOpenMS_1_1MassExplainer.html

__init__()

  • Cython signature: void MassExplainer() Computes empirical formulas for given mass differences using a set of allowed elements

  • Cython signature: void MassExplainer(MassExplainer &)

  • Cython signature: void MassExplainer(libcpp_vector[Adduct] adduct_base)

  • Cython signature: void MassExplainer(int q_min, int q_max, int max_span, double thresh_logp)

Methods

__init__

  • Cython signature: void MassExplainer()

compute

Cython signature: void compute() Fill map with possible mass-differences along with their explanation

getAdductBase

Cython signature: libcpp_vector[Adduct] getAdductBase() Returns the set of adducts

getCompomerById

Cython signature: Compomer getCompomerById(size_t id) Returns a compomer by its Id (useful after a query() )

setAdductBase

Cython signature: void setAdductBase(libcpp_vector[Adduct] adduct_base) Sets the set of possible adducts
compute()

Cython signature: void compute() Fill map with possible mass-differences along with their explanation

getAdductBase()

Cython signature: libcpp_vector[Adduct] getAdductBase() Returns the set of adducts

getCompomerById()

Cython signature: Compomer getCompomerById(size_t id) Returns a compomer by its Id (useful after a query() )

setAdductBase()

Cython signature: void setAdductBase(libcpp_vector[Adduct] adduct_base) Sets the set of possible adducts