Compomer#
- class pyopenms.Compomer#
Bases:
object
Cython implementation of _Compomer
Original C++ documentation is available here
Methods
Overload:
add
(self, a, side)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
Overload:
setID
(self, id)Sets an Id which allows unique identification of a compomer
- getAdductsAsString()#
Overload:
- getAdductsAsString(self) bytes | str | String
Get adducts with their abundance as compact string for both sides
Overload:
- getAdductsAsString(self, side: int) 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
- isSingleAdduct(self, a: Adduct, side: int) bool #
Check if Compomer only contains a single adduct on side @p side
- removeAdduct()#
Overload:
Remove ALL instances of the given adduct
Overload:
- setID(self, id: int) None #
Sets an Id which allows unique identification of a compomer