Class: standard inchi object (StandardInchiObject)
URI: chemrof:StandardInchiObject
classDiagram
class StandardInchiObject
click StandardInchiObject href "../StandardInchiObject"
InchiObject <|-- StandardInchiObject
click InchiObject href "../InchiObject"
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
- InchiObject
Slots
Name | Cardinality and Range | Description | Inheritance |
---|---|---|---|
inchi_version_string | 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 |
See Also
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].*