FeatureFinderMetaboIdentCompound

class pyopenms.FeatureFinderMetaboIdentCompound

Bases: object

Cython implementation of _FeatureFinderMetaboIdentCompound

Original C++ documentation is available here

__init__(self, name: Union[bytes, str, String], formula: Union[bytes, str, String], mass: float, charges: List[int], rts: List[float], rt_ranges: List[float], iso_distrib: List[float]) → None

Represents a compound in the in the FeatureFinderMetaboIdent library table.

Parameters

  • name – Unique name for the target compound.

  • formula – Chemical sum formula.

  • mass – Neutral mass; if zero calculated from formula.

  • charges – List of possible charge states.

  • rts – List of possible retention times.

  • rt_ranges – List of possible retention time ranges (window around RT), either one value or one per RT entry.

  • iso_distrib – List of relative abundances of isotopologues; if zero calculated from formula.

Methods

__init__(self, name, formula, mass, charges, ...)

Represents a compound in the in the FeatureFinderMetaboIdent library table.

getCharges(self)

Gets the compound charge states.

getFormula(self)

Gets the compound chemical formula.

getIsotopeDistribution(self)

Gets the compound isotopic distributions.

getMass(self)

Gets the compound mass.

getName(self)

Gets the compound name.

getRTRanges(self)

Gets the compound retention time ranges.

getRTs(self)

Gets the compound retention times.
getCharges(self) → List[int]

Gets the compound charge states.

Return type

list of int

getFormula(self) → Union[bytes, str, String]

Gets the compound chemical formula.

Return type

str

getIsotopeDistribution(self) → List[float]

Gets the compound isotopic distributions.

Return type

list of float

getMass(self) → float

Gets the compound mass.

Return type

float

getName(self) → Union[bytes, str, String]

Gets the compound name.

Return type

str

getRTRanges(self) → List[float]

Gets the compound retention time ranges.

Return type

list of float

getRTs(self) → List[float]

Gets the compound retention times.

Return type

list of float