Slot: SMILES¶

Simplified Molecular Input Line Entry System (SMILES) ASCII-based line notation used to describe chemical structures. It represents molecular graphs with atoms and bonds, allowing software to convert these short strings into 2D or 3D models.

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

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-Za-z0-9@+\-\[\]()=#$:./\\%*]+$`

Aliases¶

SMILES

Examples¶

Value
CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Identifier and Mapping Information¶

Annotations¶

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

Schema Source¶

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

Mappings¶

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

LinkML Source¶

name: SMILES
annotations:
  engine_mapping:
    tag: engine_mapping
    value:
    - engine: toptrajparser
      key: SMILES
description: Simplified Molecular Input Line Entry System (SMILES) ASCII-based line
  notation used to describe chemical structures. It represents molecular graphs with
  atoms and bonds, allowing software to convert these short strings into 2D or 3D
  models.
examples:
- value: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
from_schema: https://CCPBioSim.ac.uk/biosim-schema/
aliases:
- SMILES
rank: 1000
domain_of:
- MoleculeID
range: string
pattern: ^[A-Za-z0-9@+\-\[\]()=#$:./\\%*]+$