Class: MolecularFormula

A structure descriptor which identifies each constituent element by its chemical symbol and indicates the number of atoms of each element found in each discrete molecule of that compound.

URI: CHEMINF:000042

classDiagram class MolecularFormula click MolecularFormula href "../MolecularFormula/" QualitativeAttribute <|-- MolecularFormula click QualitativeAttribute href "../QualitativeAttribute/" MolecularFormula : description MolecularFormula : rdf_type MolecularFormula --> "0..1 _recommended_" DefinedTerm : rdf_type click DefinedTerm href "../DefinedTerm/" MolecularFormula : title MolecularFormula : type MolecularFormula --> "0..1" DefinedTerm : type click DefinedTerm href "../DefinedTerm/" MolecularFormula : value

Inheritance

QualitativeAttribute [ ClassifierMixin]
- MolecularFormula

Slots

Name	Cardinality and Range	Description	Inheritance
title	0..1 String	This slot is described in more detail within the class in which it is used	QualitativeAttribute
description	0..1 String	This slot is described in more detail within the class in which it is used	QualitativeAttribute
value	1 String	The slot to provide the literal value of the QualitativeAttribute	QualitativeAttribute
type	0..1 DefinedTerm	This slot is described in more detail within the class in which it is used	ClassifierMixin
rdf_type	0..1 recommended DefinedTerm	The slot to specify the ontology class that is instantiated by an entity	ClassifierMixin

Usages

used by	used in	type	used
ShiftCalibrationCompound	molecular_formula	range	MolecularFormula
ShiftReferenceCompound	molecular_formula	range	MolecularFormula
CharacterizedCompound	molecular_formula	range	MolecularFormula
ChemicalEntity	molecular_formula	range	MolecularFormula
Atom	molecular_formula	range	MolecularFormula

Identifier and Mapping Information

Schema Source

from schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml

Mappings

Mapping Type	Mapped Value
self	CHEMINF:000042
native	nmr_dcat_ap:MolecularFormula

LinkML Source

Direct

name: MolecularFormula
description: A structure descriptor which identifies each constituent element by its
  chemical symbol and indicates the number of atoms of each element found in each
  discrete molecule of that compound.
from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
is_a: QualitativeAttribute
class_uri: CHEMINF:000042

Induced

name: MolecularFormula
description: A structure descriptor which identifies each constituent element by its
  chemical symbol and indicates the number of atoms of each element found in each
  discrete molecule of that compound.
from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
is_a: QualitativeAttribute
attributes:
  title:
    name: title
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: dcterms:title
    alias: title
    owner: MolecularFormula
    domain_of:
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - DefinedTerm
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
  description:
    name: description
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: dcterms:description
    alias: description
    owner: MolecularFormula
    domain_of:
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
  value:
    name: value
    description: The slot to provide the literal value of the QualitativeAttribute.
    in_subset:
    - domain_agnostic_core
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: prov:value
    alias: value
    owner: MolecularFormula
    domain_of:
    - QualitativeAttribute
    - QuantitativeAttribute
    range: string
    required: true
  type:
    name: type
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: dcterms:type
    alias: type
    owner: MolecularFormula
    domain_of:
    - Agent
    - ClassifierMixin
    - Dataset
    - LicenseDocument
    range: DefinedTerm
    inlined: true
  rdf_type:
    name: rdf_type
    description: The slot to specify the ontology class that is instantiated by an
      entity.
    in_subset:
    - domain_agnostic_core
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: rdf:type
    alias: rdf_type
    owner: MolecularFormula
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: CHEMINF:000042