IUPAC / systematic name -> SMILES

#Route

/name-to-smiles

#API

POST /api/iupac-to-smiles
Content-Type: application/json

{"name":"2,4-dimethoxybenzaldehyde"}

The endpoint parses one systematic name with OPSIN 2.9.0 through py2opsin, validates the returned structure with RDKit, and returns canonical isomeric SMILES, the OPSIN SMILES, molecular formula, heavy-atom count, warnings and a server-rendered 2D SVG.

#Why OPSIN instead of a database name lookup

This route is intentionally a nomenclature parser. It does not use a synonym database to guess what a trade name, generic name or ambiguous common name might mean. That distinction matters for OCR-derived patent text: a successful parse means the submitted name is syntactically interpretable, not that an OCR repair is historically correct.

#Stereochemistry

Explicit configurational descriptors such as (R), (S), (E) and (Z) are preserved when OPSIN can interpret them. A leading optical-rotation sign such as (+) or (-) does not uniquely determine absolute configuration, so the page warns rather than assigning R/S from that sign.

#Runtime

py2opsin bundles OPSIN 2.9.0. Java 8 or newer must be available on PATH.