Compound

class pyopenms.Compound

Bases: object

Cython implementation of _Compound

Original C++ documentation is available here

– Inherits from [‘CVTermList’]

__init__()

Overload:

__init__(self) → None

Overload:

__init__(self, in_0: Compound) → None

Methods

__init__	Overload:
addCVTerm(self, term)	Adds a CV term
clearMetaInfo(self)	Removes all meta values
consumeCVTerms(self, cv_term_map)	Merges the given map into the member map, no duplicate checking
empty(self)
getCVTerms(self)	Returns the accession string of the term
getChargeState(self)	Returns the peptide or compound charge state
getKeys(self, keys)	Fills the given vector with a list of all keys for which a value is set
getMetaValue(self, in_0)	Returns the value corresponding to a string, or
getRetentionTime(self)	Gets compound or peptide retention time
getRetentionTimeType(self)	Get compound or peptide retentiontime type
getRetentionTimeUnit(self)	Get compound or peptide retentiontime type
hasCVTerm(self, accession)
hasCharge(self)	Whether peptide or compound has set charge state
hasRetentionTime(self)	Check whether compound or peptide has an annotated retention time
isMetaEmpty(self)	Returns if the MetaInfo is empty
metaRegistry(self)	Returns a reference to the MetaInfoRegistry
metaValueExists(self, in_0)	Returns whether an entry with the given name exists
removeMetaValue(self, in_0)	Removes the DataValue corresponding to name if it exists
replaceCVTerm(self, term)	Replaces the specified CV term
replaceCVTerms(self, cv_terms, accession)
setCVTerms(self, terms)	Sets the CV terms
setChargeState(self, charge)	Sets the peptide or compound charge state
setMetaValue(self, in_0, in_1)	Sets the DataValue corresponding to a name

Attributes

id
molecular_formula
rts
smiles_string
theoretical_mass

addCVTerm(self, term: CVTerm) → None

Adds a CV term

clearMetaInfo(self) → None

Removes all meta values

consumeCVTerms(self, cv_term_map: Dict[bytes, List[CVTerm]]) → None

Merges the given map into the member map, no duplicate checking

empty(self) → bool

getCVTerms(self) → Dict[bytes, List[CVTerm]]

Returns the accession string of the term

getChargeState(self) → int

Returns the peptide or compound charge state

getKeys(self, keys: List[bytes]) → None

Fills the given vector with a list of all keys for which a value is set

getMetaValue(self, in_0: Union[bytes, str, String]) → Union[int, float, bytes, str, List[int], List[float], List[bytes]]

Returns the value corresponding to a string, or

getRetentionTime(self) → float

Gets compound or peptide retention time

getRetentionTimeType(self) → int

Get compound or peptide retentiontime type

getRetentionTimeUnit(self) → int

Get compound or peptide retentiontime type

hasCVTerm(self, accession: Union[bytes, str, String]) → bool

hasCharge(self) → bool

Whether peptide or compound has set charge state

hasRetentionTime(self) → bool

Check whether compound or peptide has an annotated retention time

id

isMetaEmpty(self) → bool

Returns if the MetaInfo is empty

metaRegistry(self) → MetaInfoRegistry

Returns a reference to the MetaInfoRegistry

metaValueExists(self, in_0: Union[bytes, str, String]) → bool

Returns whether an entry with the given name exists

molecular_formula

removeMetaValue(self, in_0: Union[bytes, str, String]) → None

Removes the DataValue corresponding to name if it exists

replaceCVTerm(self, term: CVTerm) → None

Replaces the specified CV term

replaceCVTerms(self, cv_terms: List[CVTerm], accession: Union[bytes, str, String]) → None

rts

setCVTerms(self, terms: List[CVTerm]) → None

Sets the CV terms

setChargeState(self, charge: int) → None

Sets the peptide or compound charge state

setMetaValue(self, in_0: Union[bytes, str, String], in_1: Union[int, float, bytes, str, List[int], List[float], List[bytes]]) → None

Sets the DataValue corresponding to a name

smiles_string

theoretical_mass