Opsin Tools

Configuration File: opsin_tools.json Tool Type: Local Tools Count: 1

This page contains all tools defined in the opsin_tools.json configuration file.

Available Tools

OPSIN_name_to_structure (Type: OPSINNameToStructureTool)

Convert a systematic (IUPAC) chemical name into a chemical structure using OPSIN, a deterministic…

OPSIN_name_to_structure tool specification

Tool Information:

  • Name: OPSIN_name_to_structure

  • Type: OPSINNameToStructureTool

  • Description: Convert a systematic (IUPAC) chemical name into a chemical structure using OPSIN, a deterministic grammar-based name parser hosted by EMBL-EBI. Returns SMILES, standard InChI, and standard InChIKey. Unlike a database name-lookup (e.g. Cactus/PubChem), OPSIN parses the name itself, so it resolves novel or uncommon systematic names that are absent from compound databases. Input must be a systematic/IUPAC name (e.g. ‘2-acetoxybenzoic acid’, ‘ethyl 4-aminobenzoate’); trade names and trivial names (e.g. ‘aspirin’, ‘Tylenol’) are not parseable and return parsed=false. No API key required.

Parameters:

  • name (string) (required) Systematic/IUPAC chemical name to convert (e.g. ‘2-acetoxybenzoic acid’, ‘N-(4-hydroxyphenyl)acetamide’).

Example Usage:

query = {
    "name": "OPSIN_name_to_structure",
    "arguments": {
        "name": "example_value"
    }
}
result = tu.run(query)