Classyfire Tools

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

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

Available Tools

ClassyFire_classify_by_inchikey (Type: ClassyFireTool)

Classify a chemical structure into the ClassyFire ChemOnt chemical taxonomy by its InChIKey. Retu…

ClassyFire_classify_by_inchikey tool specification

Tool Information:

  • Name: ClassyFire_classify_by_inchikey

  • Type: ClassyFireTool

  • Description: Classify a chemical structure into the ClassyFire ChemOnt chemical taxonomy by its InChIKey. Returns the hierarchical classification (kingdom -> superclass -> class -> subclass -> direct parent), intermediate ontology nodes, molecular framework, structural substituents, and a textual description. Use to assign a compound to a standardized chemical class for grouping, filtering, or annotation. Requires a full InChIKey (compute it from a structure via OPSIN/PubChem/RDKit first). Only previously-classified structures are available through this instant cache lookup. No API key required.

Parameters:

  • inchikey (string) (required) Full 27-character InChIKey, e.g. ‘BSYNRYMUTXBXSQ-UHFFFAOYSA-N’ (aspirin).

Example Usage:

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