Compound

class pyopenms.Compound

Bases: object

Cython implementation of _Compound

Documentation is available at http://www.openms.de/current_doxygen/html/classOpenMS::TargetedExperimentHelper::RetentionTime::RTUnit_1_1Compound.html

– Inherits from [‘CVTermList’]

__init__()

• Cython signature: void Compound()

• Cython signature: void Compound(Compound &)

Methods

__init__	Cython signature: void Compound()
addCVTerm	Cython signature: void addCVTerm(CVTerm & term) Adds a CV term
clearMetaInfo	Cython signature: void clearMetaInfo() Removes all meta values
consumeCVTerms	Cython signature: void consumeCVTerms(libcpp_map[String,libcpp_vector[CVTerm]] cv_term_map) Merges the given map into the member map, no duplicate checking
empty	Cython signature: bool empty()
getCVTerms	Cython signature: libcpp_map[String,libcpp_vector[CVTerm]] getCVTerms() Returns the accession string of the term
getChargeState	Cython signature: int getChargeState() Returns the peptide or compound charge state
getKeys	Cython signature: void getKeys(libcpp_vector[String] & keys) Fills the given vector with a list of all keys for which a value is set
getMetaValue	Cython signature: DataValue getMetaValue(String) Returns the value corresponding to a string, or
getRetentionTime	Cython signature: double getRetentionTime() Gets compound or peptide retention time
getRetentionTimeType	Cython signature: RTType getRetentionTimeType() Get compound or peptide retentiontime type
getRetentionTimeUnit	Cython signature: RTUnit getRetentionTimeUnit() Get compound or peptide retentiontime type
hasCVTerm	Cython signature: bool hasCVTerm(String accession)
hasCharge	Cython signature: bool hasCharge() Whether peptide or compound has set charge state
hasRetentionTime	Cython signature: bool hasRetentionTime() Check whether compound or peptide has an annotated retention time
isMetaEmpty	Cython signature: bool isMetaEmpty() Returns if the MetaInfo is empty
metaRegistry	Cython signature: MetaInfoRegistry metaRegistry() Returns a reference to the MetaInfoRegistry
metaValueExists	Cython signature: bool metaValueExists(String) Returns whether an entry with the given name exists
removeMetaValue	Cython signature: void removeMetaValue(String) Removes the DataValue corresponding to name if it exists
replaceCVTerm	Cython signature: void replaceCVTerm(CVTerm & term) Replaces the specified CV term
replaceCVTerms	Cython signature: void replaceCVTerms(libcpp_vector[CVTerm] cv_terms, String accession)
setCVTerms	Cython signature: void setCVTerms(libcpp_vector[CVTerm] & terms) Sets the CV terms
setChargeState	Cython signature: void setChargeState(int charge) Sets the peptide or compound charge state
setMetaValue	Cython signature: void setMetaValue(String, DataValue) Sets the DataValue corresponding to a name

Attributes

id
molecular_formula
rts
smiles_string
theoretical_mass

addCVTerm()

Cython signature: void addCVTerm(CVTerm & term) Adds a CV term

clearMetaInfo()

Cython signature: void clearMetaInfo() Removes all meta values

consumeCVTerms()

Cython signature: void consumeCVTerms(libcpp_map[String,libcpp_vector[CVTerm]] cv_term_map) Merges the given map into the member map, no duplicate checking

empty()

Cython signature: bool empty()

getCVTerms()

Cython signature: libcpp_map[String,libcpp_vector[CVTerm]] getCVTerms() Returns the accession string of the term

getChargeState()

Cython signature: int getChargeState() Returns the peptide or compound charge state

getKeys()

Cython signature: void getKeys(libcpp_vector[String] & keys) Fills the given vector with a list of all keys for which a value is set

getMetaValue()

Cython signature: DataValue getMetaValue(String) Returns the value corresponding to a string, or

getRetentionTime()

Cython signature: double getRetentionTime() Gets compound or peptide retention time

getRetentionTimeType()

Cython signature: RTType getRetentionTimeType() Get compound or peptide retentiontime type

getRetentionTimeUnit()

Cython signature: RTUnit getRetentionTimeUnit() Get compound or peptide retentiontime type

hasCVTerm()

Cython signature: bool hasCVTerm(String accession)

hasCharge()

Cython signature: bool hasCharge() Whether peptide or compound has set charge state

hasRetentionTime()

Cython signature: bool hasRetentionTime() Check whether compound or peptide has an annotated retention time

id

isMetaEmpty()

Cython signature: bool isMetaEmpty() Returns if the MetaInfo is empty

metaRegistry()

Cython signature: MetaInfoRegistry metaRegistry() Returns a reference to the MetaInfoRegistry

metaValueExists()

Cython signature: bool metaValueExists(String) Returns whether an entry with the given name exists

molecular_formula

removeMetaValue()

Cython signature: void removeMetaValue(String) Removes the DataValue corresponding to name if it exists

replaceCVTerm()

Cython signature: void replaceCVTerm(CVTerm & term) Replaces the specified CV term

replaceCVTerms()

Cython signature: void replaceCVTerms(libcpp_vector[CVTerm] cv_terms, String accession)

rts

setCVTerms()

Cython signature: void setCVTerms(libcpp_vector[CVTerm] & terms) Sets the CV terms

setChargeState()

Cython signature: void setChargeState(int charge) Sets the peptide or compound charge state

setMetaValue()

Cython signature: void setMetaValue(String, DataValue) Sets the DataValue corresponding to a name

smiles_string

theoretical_mass