Compomer

class pyopenms.Compomer

Bases: object

Cython implementation of _Compomer

Documentation is available at http://www.openms.de/current_doxygen/html/classOpenMS_1_1Compomer.html

__init__()

  • Cython signature: void Compomer()

  • Cython signature: void Compomer(Compomer &)

Methods

__init__

  • Cython signature: void Compomer()

add

Cython signature: void add(Adduct & a, unsigned int side)

getAdductsAsString

  • Cython signature: String getAdductsAsString()

getID

Cython signature: size_t getID() Returns Id which allows unique identification of this compomer

getLabels

Cython signature: StringList getLabels(unsigned int side) Returns the adduct labels from parameter(side) given.

getLogP

Cython signature: double getLogP() Returns the log probability

getMass

Cython signature: double getMass() Mass of all contained adducts

getNegativeCharges

Cython signature: int getNegativeCharges() Summed negative charges of contained adducts

getNetCharge

Cython signature: int getNetCharge() Net charge of compomer (i.e.

getPositiveCharges

Cython signature: int getPositiveCharges() Summed positive charges of contained adducts

getRTShift

Cython signature: double getRTShift() Returns the log probability

isConflicting

Cython signature: bool isConflicting(Compomer & cmp, unsigned int side_this, unsigned int side_other)

isSingleAdduct

Cython signature: bool isSingleAdduct(Adduct & a, unsigned int side) Check if Compomer only contains a single adduct on side @p side

removeAdduct

  • Cython signature: Compomer removeAdduct(Adduct & a)

setID

Cython signature: void setID(size_t id) Sets an Id which allows unique identification of a compomer
add()

Cython signature: void add(Adduct & a, unsigned int side)

getAdductsAsString()

  • Cython signature: String getAdductsAsString() Get adducts with their abundance as compact string for both sides

  • Cython signature: String getAdductsAsString(unsigned int side) Get adducts with their abundance as compact string (amounts are absolute unless side=BOTH)

getID()

Cython signature: size_t getID() Returns Id which allows unique identification of this compomer

getLabels()

Cython signature: StringList getLabels(unsigned int side) Returns the adduct labels from parameter(side) given. (LEFT or RIGHT)

getLogP()

Cython signature: double getLogP() Returns the log probability

getMass()

Cython signature: double getMass() Mass of all contained adducts

getNegativeCharges()

Cython signature: int getNegativeCharges() Summed negative charges of contained adducts

getNetCharge()

Cython signature: int getNetCharge() Net charge of compomer (i.e. difference between left and right side of compomer)

getPositiveCharges()

Cython signature: int getPositiveCharges() Summed positive charges of contained adducts

getRTShift()

Cython signature: double getRTShift() Returns the log probability

isConflicting()

Cython signature: bool isConflicting(Compomer & cmp, unsigned int side_this, unsigned int side_other)

isSingleAdduct()

Cython signature: bool isSingleAdduct(Adduct & a, unsigned int side) Check if Compomer only contains a single adduct on side @p side

removeAdduct()

  • Cython signature: Compomer removeAdduct(Adduct & a) Remove ALL instances of the given adduct

  • Cython signature: Compomer removeAdduct(Adduct & a, unsigned int side)

setID()

Cython signature: void setID(size_t id) Sets an Id which allows unique identification of a compomer