helmkit 0.7.5__tar.gz → 0.7.6__tar.gz

{helmkit-0.7.5 → helmkit-0.7.6}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: helmkit
-Version: 0.7.5
+Version: 0.7.6
 Summary: Parse HELM strings into RDKit molecules
 License-File: LICENSE
 Requires-Python: >=3.11

{helmkit-0.7.5 → helmkit-0.7.6}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "helmkit"
-version = "0.7.5"
+version = "0.7.6"
 description = "Parse HELM strings into RDKit molecules"
 readme = "README.md"
 requires-python = ">=3.11"

helmkit-0.7.6/src/helmkit/__init__.py

@@ -0,0 +1,6 @@
+from .molecule import load_in_parallel
+from .molecule import load_monomer_library
+from .molecule import MAX_RGROUPS
+from .molecule import Molecule
+
+__all__ = ["MAX_RGROUPS", "Molecule", "load_in_parallel", "load_monomer_library"]

{helmkit-0.7.5 → helmkit-0.7.6}/src/helmkit/molecule.py

@@ -15,8 +15,7 @@ from rdkit import Chem
 from rdkit import rdBase
 
 
-class SequenceConstants:
-    max_rgroups: int = 4
+MAX_RGROUPS = 4
 
 
 def get_molecule_property(
@@ -183,13 +182,13 @@ def _create_missing_monomer(monomer_name: str, m_type: str = "aa") -> MonomerDat
     r_group_idx = [idx for _, idx in sorted_r]
     mol = Chem.RenumberAtoms(mol, main_atoms + r_group_idx)
 
-    rgroup_idx_full: list[int | None] = [None] * SequenceConstants.max_rgroups
+    rgroup_idx_full: list[int | None] = [None] * MAX_RGROUPS
     for i, (r_num, _) in enumerate(sorted_r):
-        if 1 <= r_num <= SequenceConstants.max_rgroups:
+        if 1 <= r_num <= MAX_RGROUPS:
             rgroup_idx_full[r_num - 1] = len(main_atoms) + i
 
     attachment_points = infer_attachment_points(mol, rgroup_idx_full)
-    rgroup_vals: list[str | None] = [None] * SequenceConstants.max_rgroups
+    rgroup_vals: list[str | None] = [None] * MAX_RGROUPS
 
     if m_type == "aa" and "_R1" not in monomer_name:
         matches = {
@@ -660,7 +659,7 @@ class Molecule:
 
         rgroups = monomer["m_Rgroups"]
         rgroup_idx = monomer["m_RgroupIdx"]
-        for i in range(min(len(rgroups), SequenceConstants.max_rgroups)):
+        for i in range(min(len(rgroups), MAX_RGROUPS)):
             if rgroups[i] is not None:
                 self._replace_rgroup(self._mol, 0, rgroup_idx[i], rgroups[i])
 
@@ -672,7 +671,7 @@ class Molecule:
 
             rgroups = monomer["m_Rgroups"]
             rgroup_idx = monomer["m_RgroupIdx"]
-            for i in range(min(len(rgroups), SequenceConstants.max_rgroups)):
+            for i in range(min(len(rgroups), MAX_RGROUPS)):
                 if rgroups[i] is not None:
                     self._replace_rgroup(
                         self._mol, current_offset, rgroup_idx[i], rgroups[i]

{helmkit-0.7.5 → helmkit-0.7.6}/uv.lock

@@ -165,7 +165,7 @@ wheels = [
 
 [[package]]
 name = "helmkit"
-version = "0.7.5"
+version = "0.7.6"
 source = { editable = "." }
 dependencies = [
     { name = "rdkit" },

helmkit-0.7.5/src/helmkit/__init__.py

@@ -1,6 +0,0 @@
-from .molecule import load_in_parallel
-from .molecule import load_monomer_library
-from .molecule import Molecule
-from .molecule import SequenceConstants
-
-__all__ = ["Molecule", "SequenceConstants", "load_in_parallel", "load_monomer_library"]