Slot: InChIKey¶

The condensed, 27 character InChIKey, which is a hashed version of the full InChI (using the SHA-256 algorithm), designed to allow for easy web searches of chemical compounds.

URI: https://CCPBioSim.ac.uk/biosim-schema/InChIKey

Inheritance¶

identifier
- InChIKey

Applicable Classes¶

Name	Description	Modifies Slot
MoleculeID	Identifiers of a molecule type in the simulated system	no

Properties¶

Type and Range¶

Property	Value
Range	string
Domain Of	MoleculeID

Cardinality and Requirements¶

Property	Value

Value Constraints¶

Property	Value
Regex Pattern	`^[A-Z]{14}-[A-Z]{10}(-[A-Z])?$`

Aliases¶

InChIKey

Examples¶

Value
RYYVLZVUVIJVGH-UHFFFAOYSA-N

Identifier and Mapping Information¶

Annotations¶

property	value
database	IUPAC
prefix	inchikey
base_uri	https://identifiers.org/inchikey:
engine_mapping	[{‘engine’: ‘toptrajparser’, ‘key’: ‘InChIKey’}]

Schema Source¶

from schema: https://CCPBioSim.ac.uk/biosim-schema/

Mappings¶

Mapping Type	Mapped Value
self	https://CCPBioSim.ac.uk/biosim-schema/InChIKey
native	https://CCPBioSim.ac.uk/biosim-schema/InChIKey

LinkML Source¶

name: InChIKey
annotations:
  database:
    tag: database
    value: IUPAC
  prefix:
    tag: prefix
    value: inchikey
  base_uri:
    tag: base_uri
    value: 'https://identifiers.org/inchikey:'
  engine_mapping:
    tag: engine_mapping
    value:
    - engine: toptrajparser
      key: InChIKey
description: The condensed, 27 character InChIKey, which is a hashed version of the
  full InChI (using the SHA-256 algorithm), designed to allow for easy web searches
  of chemical compounds.
examples:
- value: RYYVLZVUVIJVGH-UHFFFAOYSA-N
from_schema: https://CCPBioSim.ac.uk/biosim-schema/
aliases:
- InChIKey
rank: 1000
is_a: identifier
domain_of:
- MoleculeID
range: string
pattern: ^[A-Z]{14}-[A-Z]{10}(-[A-Z])?$