MeridianMERIDIAN

SMILES Notation

Simplified Molecular-Input Line-Entry System. Compact linear notation for describing chemical structures using ASCII characters. Atoms represented by element symbols, bonds by special characters. Widely used in cheminformatics and drug discovery databases.

SMILES Notation

representation.scientific.smiles

Simplified Molecular-Input Line-Entry System. Compact linear notation for describing chemical structures using ASCII characters. Atoms represented by element symbols, bonds by special characters. Widely used in cheminformatics and drug discovery databases.

Domain
representation
Category
scientific
Casts to
VARCHAR
Scope
broad_characters

Try it

CLI
$ finetype infer -i "O" --mode column
→ representation.scientific.smiles

DuckDB

Detect
SELECT ft_infer('O');
-- → 'representation.scientific.smiles'
Cast expression
CAST({col} AS VARCHAR)
Safe cast pipeline
-- Normalise and cast in one step
SELECT TRY_CAST(ft_cast(my_column) AS VARCHAR) AS clean_value
FROM my_table
WHERE ft_infer(my_column) = 'representation.scientific.smiles';

JSON Schema

finetype taxonomy representation.scientific.smiles -o json-schema
{
  "$id": "https://meridian.online/schemas/representation.scientific.smiles",
  "$schema": "https://json-schema.org/draft/2020-12/schema",
  "description": "Simplified Molecular-Input Line-Entry System. Compact linear notation for describing chemical structures using ASCII characters. Atoms represented by element symbols, bonds by special characters. Widely used in cheminformatics and drug discovery databases.",
  "examples": [
    "O",
    "CCO",
    "CC(=O)Oc1ccccc1C(=O)O",
    "c1ccccc1",
    "CC(=O)O",
    "C(=O)(N)N"
  ],
  "maxLength": 1000,
  "minLength": 1,
  "pattern": "^[A-Za-z0-9@+\\-\\[\\]\\(\\)\\\\/#=%.:]+$",
  "title": "SMILES Notation",
  "type": "string",
  "x-finetype-label": "representation.scientific.smiles",
  "x-finetype-pii": false
}

Examples

OCCOCC(=O)Oc1ccccc1C(=O)Oc1ccccc1CC(=O)OC(=O)(N)N

Aliases

smiles_stringmolecular_notation

Type Registry