Class: standard inchi object (StandardInchiObject)

URI: chemrof:StandardInchiObject

 classDiagram
    class StandardInchiObject
      InchiObject <|-- StandardInchiObject

      StandardInchiObject : inchi_atom_connections_sublayer

      StandardInchiObject : inchi_charge_sublayer

      StandardInchiObject : inchi_chemical_sublayer

      StandardInchiObject : inchi_hydrogen_connections_sublayer

      StandardInchiObject : inchi_isotopic_layer

      StandardInchiObject : inchi_proton_sublayer

      StandardInchiObject : inchi_stereochemical_double_bond_sublayer

      StandardInchiObject : inchi_stereochemical_type_sublayer

      StandardInchiObject : inchi_tetrahedral_stereochemical_sublayer

      StandardInchiObject : inchi_version_string

Inheritance

ChemicalInformation
- InchiObject
  - StandardInchiObject

Slots

Name	Cardinality and Range	Description	Inheritance
inchi_version_string	1..1 String	The first part of the inchi_string, after 'InChI='	direct
inchi_chemical_sublayer	0..1 String	The part of an InChI string that represents the chemical formula, occurring a...	direct
inchi_atom_connections_sublayer	0..1 String	The atoms in the chemical formula (except for hydrogens) are numbered in sequ...	direct
inchi_hydrogen_connections_sublayer	0..1 String	Describes how many hydrogen atoms are connected to each of the other atoms	direct
inchi_charge_sublayer	0..1 String		direct
inchi_proton_sublayer	0..1 String		direct
inchi_stereochemical_double_bond_sublayer	0..1 String		direct
inchi_tetrahedral_stereochemical_sublayer	0..1 String		direct
inchi_stereochemical_type_sublayer	0..1 String		direct
inchi_isotopic_layer	0..1 String		direct

Identifier and Mapping Information

Schema Source

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

Mappings

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

LinkML Source

Direct

name: StandardInchiObject
title: standard inchi object
from_schema: https://w3id.org/chemrof
see_also:
- https://en.wikipedia.org/wiki/International_Chemical_Identifier
is_a: InchiObject
slots:
- inchi_version_string
- inchi_chemical_sublayer
- inchi_atom_connections_sublayer
- inchi_hydrogen_connections_sublayer
- inchi_charge_sublayer
- inchi_proton_sublayer
- inchi_stereochemical_double_bond_sublayer
- inchi_tetrahedral_stereochemical_sublayer
- inchi_stereochemical_type_sublayer
- inchi_isotopic_layer
slot_usage:
  inchi_version_string:
    name: inchi_version_string
    domain_of:
    - StandardInchiObject
    pattern: ^1S$

Induced

name: StandardInchiObject
title: standard inchi object
from_schema: https://w3id.org/chemrof
see_also:
- https://en.wikipedia.org/wiki/International_Chemical_Identifier
is_a: InchiObject
slot_usage:
  inchi_version_string:
    name: inchi_version_string
    domain_of:
    - StandardInchiObject
    pattern: ^1S$
attributes:
  inchi_version_string:
    name: inchi_version_string
    description: The first part of the inchi_string, after 'InChI='
    title: inchi version string
    from_schema: https://w3id.org/chemrof
    rank: 1000
    is_a: inchi_component
    alias: inchi_version_string
    owner: StandardInchiObject
    domain_of:
    - StandardInchiObject
    range: string
    required: true
    pattern: ^1S$
  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: StandardInchiObject
    domain_of:
    - ChemicalEntity
    - StandardInchiObject
    - EntityWithAtomsEnumerated
    range: string
    required: false
    pattern: ^[A-Z0-9\.]+$
  inchi_atom_connections_sublayer:
    name: inchi_atom_connections_sublayer
    description: The atoms in the chemical formula (except for hydrogens) are numbered
      in sequence; this sublayer describes which atoms are connected by bonds to which
      other ones.
    title: inchi atom connections sublayer
    from_schema: https://w3id.org/chemrof
    rank: 1000
    is_a: inchi_sublayer_in_main_layer
    alias: inchi_atom_connections_sublayer
    owner: StandardInchiObject
    domain_of:
    - PolyatomicEntity
    - StandardInchiObject
    - EntityWithConnectivitySpecificied
    range: string
    pattern: ^c.*
  inchi_hydrogen_connections_sublayer:
    name: inchi_hydrogen_connections_sublayer
    description: Describes how many hydrogen atoms are connected to each of the other
      atoms.
    title: inchi hydrogen connections sublayer
    from_schema: https://w3id.org/chemrof
    rank: 1000
    is_a: inchi_sublayer_in_main_layer
    alias: inchi_hydrogen_connections_sublayer
    owner: StandardInchiObject
    domain_of:
    - StandardInchiObject
    - EntityWithConnectivitySpecificied
    range: string
    pattern: ^h.*
  inchi_charge_sublayer:
    name: inchi_charge_sublayer
    title: inchi charge sublayer
    from_schema: https://w3id.org/chemrof
    rank: 1000
    is_a: inchi_sublayer
    alias: inchi_charge_sublayer
    owner: StandardInchiObject
    domain_of:
    - StandardInchiObject
    - EntityWithChargeSpecified
    range: string
    pattern: ^q.*
  inchi_proton_sublayer:
    name: inchi_proton_sublayer
    title: inchi proton sublayer
    from_schema: https://w3id.org/chemrof
    rank: 1000
    is_a: inchi_sublayer
    alias: inchi_proton_sublayer
    owner: StandardInchiObject
    domain_of:
    - StandardInchiObject
    range: string
    pattern: ^p[\-]\d+
  inchi_stereochemical_double_bond_sublayer:
    name: inchi_stereochemical_double_bond_sublayer
    title: inchi stereochemical double bond sublayer
    from_schema: https://w3id.org/chemrof
    rank: 1000
    is_a: inchi_sublayer
    alias: inchi_stereochemical_double_bond_sublayer
    owner: StandardInchiObject
    domain_of:
    - StandardInchiObject
    - EntityWithStereochemistrySpecified
    range: string
    pattern: ^b.*
  inchi_tetrahedral_stereochemical_sublayer:
    name: inchi_tetrahedral_stereochemical_sublayer
    title: inchi tetrahedral stereochemical sublayer
    from_schema: https://w3id.org/chemrof
    rank: 1000
    is_a: inchi_sublayer
    alias: inchi_tetrahedral_stereochemical_sublayer
    owner: StandardInchiObject
    domain_of:
    - StandardInchiObject
    - EntityWithStereochemistrySpecified
    range: string
    pattern: ^[tm].*
  inchi_stereochemical_type_sublayer:
    name: inchi_stereochemical_type_sublayer
    title: inchi stereochemical type sublayer
    from_schema: https://w3id.org/chemrof
    rank: 1000
    is_a: inchi_sublayer
    alias: inchi_stereochemical_type_sublayer
    owner: StandardInchiObject
    domain_of:
    - StandardInchiObject
    - EntityWithStereochemistrySpecified
    range: string
    pattern: ^s.*
  inchi_isotopic_layer:
    name: inchi_isotopic_layer
    title: inchi isotopic layer
    from_schema: https://w3id.org/chemrof
    rank: 1000
    is_a: inchi_sublayer
    alias: inchi_isotopic_layer
    owner: StandardInchiObject
    domain_of:
    - StandardInchiObject
    - EntityWithIsotopeSpecified
    range: string
    pattern: ^[ih].*

Class: standard inchi object (StandardInchiObject)

Inheritance

Slots

See Also

Identifier and Mapping Information

Schema Source

Mappings

LinkML Source

Direct

Induced