Nci Cactus Tools¶

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

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

Available Tools¶

Convert chemical identifiers using the NCI CACTUS Chemical Identifier Resolver. Accepts chemical …

NCICACTUS_resolve tool specification

Tool Information:

Name: NCICACTUS_resolve
Type: NCICACTUSTool
Description: Convert chemical identifiers using the NCI CACTUS Chemical Identifier Resolver. Accepts chemical names (IUPAC or common), SMILES, InChI, InChIKey, or CAS registry numbers and resolves them to any supported representation: SMILES, IUPAC name, molecular formula, molecular weight, CAS number, standard InChI, InChIKey, or a list of synonyms. Set resolve_all=true to fetch SMILES, IUPAC name, formula, molecular weight, InChIKey, and CAS in a single call. Useful for chemical name standardization, identifier cross-mapping, and structure retrieval without requiring any API key.

Parameters:

identifier (string) (required) Chemical identifier to resolve. Accepts: common name (e.g. ‘aspirin’, ‘ibuprofen’), IUPAC name, SMILES (e.g. ‘CC(=O)Oc1ccccc1C(=O)O’), InChI, InChIKey (e.g. ‘BSYNRYMUTXBXSQ-UHFFFAOYSA-N’), or CAS number (e.g. ‘50-78-2’).
representation (string) (optional) Target representation to return. Options: ‘smiles’ (canonical SMILES), ‘iupac_name’ (IUPAC systematic name), ‘formula’ (molecular formula), ‘mw’ (molecular weight), ‘cas’ (CAS registry number(s)), ‘stdinchi’ (standard InChI), ‘stdinchikey’ (standard InChIKey), ‘inchi’, ‘inchikey’, ‘names’ (all synonyms), ‘sdf’ (structure data file). Default: ‘smiles’.
resolve_all (boolean) (optional) If true, resolves SMILES, IUPAC name, formula, molecular weight, InChIKey, and CAS in one call and returns all results. Overrides the ‘representation’ parameter.

Example Usage:

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