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#