Chem Compute Tools

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

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

Available Tools

Chem_sa_score (Type: ChemComputeTool)

Compute the synthetic accessibility (SA) score for a molecule supplied as a SMILES string, using …

Chem_sa_score tool specification

Tool Information:

  • Name: Chem_sa_score

  • Type: ChemComputeTool

  • Description: Compute the synthetic accessibility (SA) score for a molecule supplied as a SMILES string, using the RDKit SA_Score contribution module. The algorithm encodes synthetic complexity from fragment frequency statistics across drug-like compounds. Scores run from 1 (minimal synthetic effort, simple building blocks) to 10 (highly complex, exotic or multi-step routes); practical benchmarks: <=3 readily accessible, 3-6 moderate synthetic challenge, >6 significant complexity. Accepts any SMILES parseable by RDKit. Useful for filtering synthetically intractable hits in virtual screening workflows.

Parameters:

  • operation (string) (required) Operation type

  • smiles (string) (required) SMILES string of the molecule (e.g., ‘CC(=O)Oc1ccccc1C(=O)O’ for aspirin)

Example Usage:

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