Compomer

class pyopenms.Compomer

Bases: object

Cython implementation of _Compomer

Original C++ documentation is available here

__init__()

Overload:

__init__(self) → None

Overload:

__init__(self, in_0: Compomer) → None

Methods

__init__	Overload:
add(self, a, side)
getAdductsAsString	Overload:
getID(self)	Returns Id which allows unique identification of this compomer
getLabels(self, side)	Returns the adduct labels from parameter(side) given.
getLogP(self)	Returns the log probability
getMass(self)	Mass of all contained adducts
getNegativeCharges(self)	Summed negative charges of contained adducts
getNetCharge(self)	Net charge of compomer (i.e.
getPositiveCharges(self)	Summed positive charges of contained adducts
getRTShift(self)	Returns the log probability
isConflicting(self, cmp, side_this, side_other)
isSingleAdduct(self, a, side)	Check if Compomer only contains a single adduct on side @p side
removeAdduct	Overload:
setID(self, id)	Sets an Id which allows unique identification of a compomer

add(self, a: Adduct, side: int) → None

getAdductsAsString()

Overload:

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

Get adducts with their abundance as compact string for both sides

Overload:

getAdductsAsString(self, side: int) → Union[bytes, str, String]

Get adducts with their abundance as compact string (amounts are absolute unless side=BOTH)

getID(self) → int

Returns Id which allows unique identification of this compomer

getLabels(self, side: int) → List[bytes]

Returns the adduct labels from parameter(side) given. (LEFT or RIGHT)

getLogP(self) → float

Returns the log probability

getMass(self) → float

Mass of all contained adducts

getNegativeCharges(self) → int

Summed negative charges of contained adducts

getNetCharge(self) → int

Net charge of compomer (i.e. difference between left and right side of compomer)

getPositiveCharges(self) → int

Summed positive charges of contained adducts

getRTShift(self) → float

Returns the log probability

isConflicting(self, cmp: Compomer, side_this: int, side_other: int) → bool

isSingleAdduct(self, a: Adduct, side: int) → bool

Check if Compomer only contains a single adduct on side @p side

removeAdduct()

Overload:

removeAdduct(self, a: Adduct) → Compomer

Remove ALL instances of the given adduct

Overload:

removeAdduct(self, a: Adduct, side: int) → Compomer

setID(self, id: int) → None

Sets an Id which allows unique identification of a compomer