Slot: InChI

The International Chemical Identifier (InChi) is a textual identifier for chemical substances, designed to provide a standard way to encode molecular information

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

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	^InChI=1S?/[A-Za-z0-9.+\-]+(/[a-z][^/]*)*$

Aliases

• InChI

Examples

Value
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

Identifier and Mapping Information

Annotations

property	value
engine_mapping	[{‘engine’: ‘toptrajparser’, ‘key’: ‘InChI’}]

Schema Source

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

Mappings

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

LinkML Source

name: InChI
annotations:
  engine_mapping:
    tag: engine_mapping
    value:
    - engine: toptrajparser
      key: InChI
description: The International Chemical Identifier (InChi) is a textual identifier
  for chemical substances, designed to provide a standard way to encode molecular
  information
examples:
- value: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
from_schema: https://CCPBioSim.ac.uk/biosim-schema/
aliases:
- InChI
rank: 1000
domain_of:
- MoleculeID
range: string
pattern: ^InChI=1S?/[A-Za-z0-9.+\-]+(/[a-z][^/]*)*$