helmkit 0.5.2__tar.gz → 0.6.0__tar.gz

{helmkit-0.5.2 → helmkit-0.6.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: helmkit
-Version: 0.5.2
+Version: 0.6.0
 Summary: Parse HELM strings into RDKit molecules
 License-File: LICENSE
 Requires-Python: >=3.11
@@ -151,7 +151,7 @@ For workflows involving a large number of peptides, `helmkit` provides a functio
 
 ```python
 from helmkit import load_monomer_library
-from helmkit import load_peptides_in_parallel
+from helmkit import load_in_parallel
 
 # Load your custom monomer data (optional)
 custom_sdf_path = "/path/to/your/custom_monomers.sdf"
@@ -161,7 +161,7 @@ monomer_db = load_monomer_library(custom_sdf_path)
 helm_strings = ["PEPTIDE1{A.R.G}$$$$", "PEPTIDE1{S.G.T}$$$$"]
 
 # Process peptides in parallel
-molecules = load_peptides_in_parallel(helm_strings, monomer_db)
+molecules = load_in_parallel(helm_strings, monomer_db)
 ```
 
 ## Development Setup

{helmkit-0.5.2 → helmkit-0.6.0}/README.md

@@ -142,7 +142,7 @@ For workflows involving a large number of peptides, `helmkit` provides a functio
 
 ```python
 from helmkit import load_monomer_library
-from helmkit import load_peptides_in_parallel
+from helmkit import load_in_parallel
 
 # Load your custom monomer data (optional)
 custom_sdf_path = "/path/to/your/custom_monomers.sdf"
@@ -152,7 +152,7 @@ monomer_db = load_monomer_library(custom_sdf_path)
 helm_strings = ["PEPTIDE1{A.R.G}$$$$", "PEPTIDE1{S.G.T}$$$$"]
 
 # Process peptides in parallel
-molecules = load_peptides_in_parallel(helm_strings, monomer_db)
+molecules = load_in_parallel(helm_strings, monomer_db)
 ```
 
 ## Development Setup

{helmkit-0.5.2 → helmkit-0.6.0}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "helmkit"
-version = "0.5.2"
+version = "0.6.0"
 description = "Parse HELM strings into RDKit molecules"
 readme = "README.md"
 requires-python = ">=3.11"

{helmkit-0.5.2 → helmkit-0.6.0}/src/helmkit/__init__.py

@@ -1,11 +1,11 @@
+from .molecule import load_in_parallel
 from .molecule import load_monomer_library
-from .molecule import load_peptides_in_parallel
 from .molecule import Molecule
 from .molecule import SequenceConstants
 
 __all__ = [
     "load_monomer_library",
-    "load_peptides_in_parallel",
+    "load_in_parallel",
     "Molecule",
     "SequenceConstants",
 ]

{helmkit-0.5.2 → helmkit-0.6.0}/src/helmkit/data/monomers.sdf

@@ -32960,8 +32960,8 @@ MolEngine07221613482D
   4  5  1  0  0  0  0
   5  1  1  0  0  0  0
   2  6  1  6  0  0  0
-  1  7  1  1  0  0  0
-  4  8  1  1  0  0  0
+  1  7  1  0  0  0  0
+  4  8  1  0  0  0  0
   7  9  1  0  0  0  0
   9 10  1  0  0  0  0
   6 11  1  0  0  0  0
@@ -37330,8 +37330,8 @@ MolEngine07221613482D
   4  5  1  0  0  0  0
   5  1  1  0  0  0  0
   2  6  1  6  0  0  0
-  1  7  1  1  0  0  0
-  4  8  1  1  0  0  0
+  1  7  1  0  0  0  0
+  4  8  1  0  0  0  0
   7  9  1  0  0  0  0
   9 10  1  0  0  0  0
   6 11  1  0  0  0  0
@@ -37960,8 +37960,8 @@ MolEngine07221613482D
   4  5  1  0  0  0  0
   5  1  1  0  0  0  0
   2  6  1  6  0  0  0
-  1  7  1  1  0  0  0
-  4  8  1  1  0  0  0
+  1  7  1  0  0  0  0
+  4  8  1  0  0  0  0
   7  9  1  0  0  0  0
   9 10  1  0  0  0  0
   6 11  1  0  0  0  0

{helmkit-0.5.2 → helmkit-0.6.0}/src/helmkit/molecule.py

@@ -779,11 +779,11 @@ def _init_pool(monomer_df: MonomerLibrary):
     _monomer_df = monomer_df
 
 
-def _load_peptide(helm: str) -> Molecule:
+def _load_helm(helm: str) -> Molecule:
     return Molecule(helm, _monomer_df)
 
 
-def load_peptides_in_parallel(
+def load_in_parallel(
     helms: List[str],
     monomer_df: Optional[MonomerLibrary] = None,
     chunksize: Optional[int] = 256,
@@ -791,4 +791,4 @@ def load_peptides_in_parallel(
     if monomer_df is None:
         monomer_df = load_monomer_library()
     with multiprocessing.Pool(initializer=_init_pool, initargs=(monomer_df,)) as pool:
-        return pool.map(_load_peptide, helms, chunksize=chunksize)
+        return pool.map(_load_helm, helms, chunksize=chunksize)

{helmkit-0.5.2 → helmkit-0.6.0}/uv.lock

@@ -196,7 +196,7 @@ wheels = [
 
 [[package]]
 name = "helmkit"
-version = "0.5.2"
+version = "0.6.0"
 source = { editable = "." }
 dependencies = [
     { name = "rdkit" },