tooluniverse.boltz_tool module

class tooluniverse.boltz_tool.BaseTool(tool_config)

Bases: object

__init__(tool_config)

classmethod get_default_config_file()

Get the path to the default configuration file for this tool type.

This method uses a robust path resolution strategy that works across different installation scenarios:

1. Installed packages: Uses importlib.resources for proper package resource access

2. Development mode: Falls back to file-based path resolution

3. Legacy Python: Handles importlib.resources and importlib_resources

Override this method in subclasses to specify a custom defaults file.

Returns:

Path or resource object pointing to the defaults file

classmethod load_defaults_from_file()

Load defaults from the configuration file

run(arguments=None)

Execute the tool.

The default BaseTool implementation accepts an optional arguments mapping to align with most concrete tool implementations which expect a dictionary of inputs.

check_function_call(function_call_json)

get_required_parameters()

Retrieve required parameters from the endpoint definition. Returns: list: List of required parameters for the given endpoint.

tooluniverse.boltz_tool.register_tool(tool_type_name=None, config=None)

Decorator to automatically register tool classes and their configs.

Usage:

@register_tool(‘CustomToolName’, config={…}) class MyTool:

pass

class tooluniverse.boltz_tool.Boltz2DockingTool(tool_config: dict)

Bases: BaseTool

Tool to perform protein-ligand docking and affinity prediction using the local Boltz-2 model. This tool constructs a YAML input file, runs the boltz predict command, and parses the output to return the predicted structure and affinity.

__init__(tool_config: dict)

Initializes the BoltzDockingTool. Checks if the ‘boltz’ command is available in the system’s PATH.

run(arguments: dict | None = None, timeout: int = 1200) → dict

Executes the Boltz prediction.

Parameters:

• arguments (dict) – A dictionary containing the necessary inputs. - protein_sequence (str): The amino acid sequence of the protein. - ligands (list[dict]): A list of ligands, each with a ‘smiles’ or ‘ccd’ key. - constraints (list[dict], optional): Covalent bonds or other constraints. - templates (list[dict], optional): Structural templates. - other optional boltz CLI flags (e.g., ‘recycling_steps’).

• timeout (int) – The maximum time in seconds to wait for the Boltz command to complete.

Returns:

A dictionary containing the path to the predicted structure and affinity data, or an error.

Return type:

dict