feat: Add RFdiffusion2 as a tool for protein design #14

src/tooluniverse/tools/RFdiffusion2.py

@@ -0,0 +1,48 @@
+from typing import Any, Optional, Callable
+from ._shared_client import get_shared_client
+
+def RFdiffusion2(
+    contigs: str,
+    input_pdb: Optional[str] = None,
+    hotspot_res: Optional[list[str]] = None,
+    num_designs: int = 1,
+    diffusion_steps: int = 50,
+    *,
+    stream_callback: Optional[Callable[[str], None]] = None,
+    use_cache: bool = False,
+    validate: bool = True,
+) -> Any:
+    """
+    RFdiffusion2: Advanced protein structure and enzyme active site design.
+    Provides finer control over enzyme scaffolding and active sites.
+
+    Parameters
+    ----------
+    contigs : str
+        Contig specification DSL.
+    input_pdb : str, optional
+        PDB structure for scaffolding/binder design.
+    hotspot_res : list[str], optional
+        Hotspot residues for design.
+    num_designs : int, default 1
+        Number of designs to generate.
+    diffusion_steps : int, default 50
+        Number of diffusion steps.
+    """
+    return get_shared_client().run_one_function(
+        {
+            "name": "RFdiffusion2",
+            "arguments": {
+                "contigs": contigs,
+                "input_pdb": input_pdb,
+                "hotspot_res": hotspot_res,
+                "num_designs": num_designs,
+                "diffusion_steps": diffusion_steps,
+            },
+        },
+        stream_callback=stream_callback,
+        use_cache=use_cache,
+        validate=validate,
+    )
+
+__all__ = ["RFdiffusion2"]