Zinc Tools

Configuration File: zinc_tools.json Tool Type: Local Tools Count: 4

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

Available Tools

ZINC_get_catalogs (Type: ZINCTool)

Get available ZINC compound catalogs and libraries. Returns list of screening libraries like In-S…

ZINC_get_catalogs tool specification

Tool Information:

  • Name: ZINC_get_catalogs

  • Type: ZINCTool

  • Description: Get available ZINC compound catalogs and libraries. Returns list of screening libraries like In-Stock, Make-on-demand, Drug-like, Lead-like, and Fragment collections.

Parameters:

  • operation (string) (required) No description

Example Usage:

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

ZINC_get_substance (Type: ZINCTool)

Get compound information from ZINC by ID. Returns SMILES, molecular properties, purchasability, a…

ZINC_get_substance tool specification

Tool Information:

  • Name: ZINC_get_substance

  • Type: ZINCTool

  • Description: Get compound information from ZINC by ID. Returns SMILES, molecular properties, purchasability, and vendor information. ZINC contains 750M+ purchasable compounds for virtual screening.

Parameters:

  • operation (string) (required) No description

  • zinc_id (string) (required) ZINC ID (e.g., ZINC000000000001)

Example Usage:

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

ZINC_search_by_name (Type: ZINCTool)

Search ZINC for compounds by name. Returns matching ZINC IDs with basic properties. Useful for fi…

ZINC_search_by_name tool specification

Tool Information:

  • Name: ZINC_search_by_name

  • Type: ZINCTool

  • Description: Search ZINC for compounds by name. Returns matching ZINC IDs with basic properties. Useful for finding purchasable versions of known compounds.

Parameters:

  • operation (string) (required) No description

  • name (string) (required) Compound name or partial name

  • max_results (integer) (optional) Maximum results (default: 20)

Example Usage:

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

ZINC_search_by_smiles (Type: ZINCTool)

Search ZINC by chemical structure (SMILES). Supports exact match, substructure, and similarity se…

ZINC_search_by_smiles tool specification

Tool Information:

  • Name: ZINC_search_by_smiles

  • Type: ZINCTool

  • Description: Search ZINC by chemical structure (SMILES). Supports exact match, substructure, and similarity search. Essential for finding purchasable analogs of hit compounds.

Parameters:

  • operation (string) (required) No description

  • smiles (string) (required) SMILES string for the query compound

  • search_type (string) (optional) Search type: exact, substructure, similarity (default: similarity)

  • max_results (integer) (optional) Maximum results (default: 20)

Example Usage:

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