Registration Module ​

The registration module provides molecule registration, lookup, and retrieval using lwreg backed by PostgreSQL with the RDKit cartridge.

Base path: /latest/registration

Endpoints ​

POST /init ​

Initialize (or re-initialize) the registration database.

{ "confirm": true }

POST /register ​

Register one or more molecules. Send plain text (not JSON):

SMILES input (one per line):

CCCC
CCCCO
c1ccccc1

SDF block (with $$$$ delimiters) is also accepted.

Response: Array of registry numbers or status strings:

[1, "DUPLICATE", 3]

GET /query ​

Check if a molecule is registered.

Query parameter: smi — SMILES string

Response: Array of matching molregnos (empty if not found).

curl "https://dev.nmrkit.nmrxiv.org/latest/registration/query?smi=CCO"

POST /retrieve ​

Retrieve molecules by registry ID.

Request body:

[1, 2, 3]

Response: Array of [molregno, data, format] tuples.

GET /health ​

Health check used by Docker Compose deployments.

Configuration ​

Registration requires PostgreSQL environment variables (see Local Installation):

See also ​

• Architecture — PostgreSQL component