add lru cache for get_residue_constants

Author: lucidrains

alphafold3_pytorch/common/biomolecule.py

@@ -1,11 +1,12 @@
+from __future__ import annotations
 """A generic `Biomolecule` data structure for parsing macromolecular structures."""
 
 import collections
 import dataclasses
 import functools
 import io
 import random
-from functools import partial
+from functools import partial, lru_cache
 from types import ModuleType
 from beartype.typing import Any, Dict, List, Optional, Set, Tuple
 
@@ -553,11 +554,14 @@ def create_spatial_crop_masks(
     return m_ks
 
 
+@lru_cache(maxsize = 512)
 @typecheck
 def get_residue_constants(
-    res_chem_type: Optional[str] = None, res_chem_index: Optional[IntType] = None
+    res_chem_type: str | None = None,
+    res_chem_index: IntType | None = None
 ) -> ModuleType:
     """Returns the corresponding residue constants for a given residue chemical type."""
+
     assert exists(res_chem_type) or exists(
         res_chem_index
     ), "Either `res_chem_type` or `res_chem_index` must be provided."

pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "alphafold3-pytorch"
-version = "0.5.43"
+version = "0.5.44"
 description = "Alphafold 3 - Pytorch"
 authors = [
     { name = "Phil Wang", email = "[email protected]" },