AMSE_AdductInfo#

class pyopenms.AMSE_AdductInfo(*args, **kwargs)#

Bases: object

Representation of an adduct for metabolite identification

__init__(self, name: str, adduct: pyopenms._pyopenms_chemistry.EmpiricalFormula, charge: int, mol_multiplier: int = 1) → None#

Attributes

`getCharge`	Returns the charge of the adduct
`getEmpiricalFormula`	Returns the sum formula of the adduct
`getMZ`	Returns the m/z of the small molecule with the adduct added
`getMassShift`	Returns the mass shift caused by this adduct
`getMolMultiplier`	Returns the molecular multiplier
`getName`	Returns the original name string
`getNeutralMass`	Returns the neutral mass of the small molecule without adduct
`isCompatible`	Checks if adduct is compatible with the given formula
`parseAdductString`

getCharge#: Returns the charge of the adduct

getEmpiricalFormula#: Returns the sum formula of the adduct

getMZ#: Returns the m/z of the small molecule with the adduct added

getMassShift#: Returns the mass shift caused by this adduct

getMolMultiplier#: Returns the molecular multiplier

getName#: Returns the original name string

getNeutralMass#: Returns the neutral mass of the small molecule without adduct

isCompatible#: Checks if adduct is compatible with the given formula

parseAdductString = <nanobind.nb_func object>#