tooluniverse.boltz_tool module

class tooluniverse.boltz_tool.Boltz2DockingTool

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)

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

run(arguments=None, timeout=1200)

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