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Class: entity with atoms enumerated (EntityWithAtomsEnumerated)

A mixin for an entity that consists of one or more atoms where the atoms and the number of occurrences is counted (corresponding to the chemical layer in InChI)

URI: chemrof:EntityWithAtomsEnumerated

 classDiagram
    class EntityWithAtomsEnumerated
    click EntityWithAtomsEnumerated href "../EntityWithAtomsEnumerated"
      SpecificityMixin <|-- EntityWithAtomsEnumerated
        click SpecificityMixin href "../SpecificityMixin"

      EntityWithAtomsEnumerated : inchi_chemical_sublayer

Inheritance

Slots

Name Cardinality and Range Description Inheritance
inchi_chemical_sublayer 0..1
String		 The part of an InChI string that represents the chemical formula, occurring a... direct

Mixin Usage

mixed into description

Identifier and Mapping Information

Schema Source

  • from schema: https://w3id.org/chemrof

Mappings

Mapping Type Mapped Value
self chemrof:EntityWithAtomsEnumerated
native chemrof:EntityWithAtomsEnumerated

LinkML Source

Direct

name: EntityWithAtomsEnumerated
description: A mixin for an entity that consists of one or more atoms where the atoms
  and the number of occurrences is counted (corresponding to the chemical layer in
  InChI)
title: entity with atoms enumerated
from_schema: https://w3id.org/chemrof
is_a: SpecificityMixin
mixin: true
slots:
- inchi_chemical_sublayer

Induced

name: EntityWithAtomsEnumerated
description: A mixin for an entity that consists of one or more atoms where the atoms
  and the number of occurrences is counted (corresponding to the chemical layer in
  InChI)
title: entity with atoms enumerated
from_schema: https://w3id.org/chemrof
is_a: SpecificityMixin
mixin: true
attributes:
  inchi_chemical_sublayer:
    name: inchi_chemical_sublayer
    annotations:
      inchi.index:
        tag: inchi.index
        value: 2
    description: The part of an InChI string that represents the chemical formula,
      occurring after the version string. E.g. C6H12O6 for glucose
    title: inchi chemical sublayer
    comments:
    - in the case of hydrates, the dot separates the formula of the compound from
      the water molecules. For example, CuSO₄·5H₂O represents copper(II) sulfate pentahydrate,
      indicating that there are five water molecules associated with each copper(II)
      sulfate unit in the crystal.
    - 'Salt Formulations: Dots can also be used to denote the proportions in which
      different components are combined to form a salt. For instance, "CaCl₂·2AgNO₃"
      would suggest a complex formed from one unit of calcium chloride and two units
      of silver nitrate, though this particular example is more illustrative than
      practical.'
    - 'Coordination Complexes: In coordination chemistry, dots can separate the metal
      complex from its counterions or ligands that are not directly bonded to the
      metal center. For example, "[Co(NH₃)₆]Cl₃" indicates a complex of cobalt with
      six ammonia ligands, and the three chloride ions are counterions. If written
      as "[Co(NH₃)₆]·3Cl", it would similarly denote the presence of three chloride
      ions associated with the complex, though this notation is less common'
    - 'Molecular Assemblies: For certain supramolecular structures or assemblies,
      dots might be used to indicate a non-covalent association of components. This
      usage is less common and more context-dependent'
    from_schema: https://w3id.org/chemrof
    rank: 1000
    is_a: inchi_sublayer_in_main_layer
    alias: inchi_chemical_sublayer
    owner: EntityWithAtomsEnumerated
    domain_of:
    - ChemicalEntity
    - StandardInchiObject
    - EntityWithAtomsEnumerated
    range: string
    required: false
    pattern: ^[A-Z0-9\.]+$