MeridianMERIDIAN

InChI Identifier

IUPAC International Chemical Identifier. Machine-readable string that encodes molecular structure. Always starts with "InChI=1S/" (standard) or "InChI=1/" (non-standard). Layers encode formula, connections, hydrogen, charge, stereochemistry.

InChI Identifier

representation.scientific.inchi

IUPAC International Chemical Identifier. Machine-readable string that encodes molecular structure. Always starts with "InChI=1S/" (standard) or "InChI=1/" (non-standard). Layers encode formula, connections, hydrogen, charge, stereochemistry.

Domain
representation
Category
scientific
Casts to
VARCHAR
Scope
Universal

Try it

CLI
$ finetype infer -i "InChI=1S/H2O/h1H2"
→ representation.scientific.inchi

DuckDB

Detect
SELECT finetype('InChI=1S/H2O/h1H2');
-- → 'representation.scientific.inchi'
Cast expression
CAST({col} AS VARCHAR)
Safe cast pipeline
-- Normalise and cast in one step
SELECT TRY_CAST(finetype_cast(my_column) AS VARCHAR) AS clean_value
FROM my_table
WHERE finetype(my_column) = 'representation.scientific.inchi';

Struct Expansion

Expression
formula: REGEXP_EXTRACT({col}, 'InChI=1S?/([^/]+)')
version: REGEXP_EXTRACT({col}, 'InChI=(1S?)')

JSON Schema

finetype schema representation.scientific.inchi
{
  "$id": "https://meridian.online/schemas/representation.scientific.inchi",
  "$schema": "https://json-schema.org/draft/2020-12/schema",
  "description": "IUPAC International Chemical Identifier. Machine-readable string that encodes molecular structure. Always starts with \"InChI=1S/\" (standard) or \"InChI=1/\" (non-standard). Layers encode formula, connections, hydrogen, charge, stereochemistry.",
  "examples": [
    "InChI=1S/H2O/h1H2",
    "InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",
    "InChI=1S/CH4/h1H4",
    "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H",
    "InChI=1S/CO2/c2-1-3"
  ],
  "pattern": "^InChI=1S?/.+$",
  "title": "InChI Identifier",
  "type": "string",
  "x-finetype-broad-type": "VARCHAR",
  "x-finetype-transform": "CAST({col} AS VARCHAR)"
}

Examples

InChI=1S/H2O/h1H2InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3InChI=1S/CH4/h1H4InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6HInChI=1S/CO2/c2-1-3

Aliases

international_chemical_identifier

Type Registry