helmkit 0.7.4__tar.gz → 0.7.6__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: helmkit
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- Version: 0.7.4
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+ Version: 0.7.6
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  Summary: Parse HELM strings into RDKit molecules
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  License-File: LICENSE
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  Requires-Python: >=3.11
@@ -1,6 +1,6 @@
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  [project]
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  name = "helmkit"
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- version = "0.7.4"
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+ version = "0.7.6"
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  description = "Parse HELM strings into RDKit molecules"
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  readme = "README.md"
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  requires-python = ">=3.11"
@@ -46,3 +46,10 @@ ignore = ["I001", "N999"]
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  [tool.ruff.format]
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  skip-magic-trailing-comma = true
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+
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+ [tool.ty.src]
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+ include = ["src"]
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+ exclude = ["tests"]
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+
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+ [tool.pyrefly]
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+ project-includes = ["src/**/*.py"]
@@ -0,0 +1,6 @@
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+ from .molecule import load_in_parallel
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+ from .molecule import load_monomer_library
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+ from .molecule import MAX_RGROUPS
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+ from .molecule import Molecule
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+
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+ __all__ = ["MAX_RGROUPS", "Molecule", "load_in_parallel", "load_monomer_library"]
@@ -15,8 +15,7 @@ from rdkit import Chem
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  from rdkit import rdBase
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- class SequenceConstants:
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- max_rgroups: int = 4
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+ MAX_RGROUPS = 4
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  def get_molecule_property(
@@ -183,13 +182,13 @@ def _create_missing_monomer(monomer_name: str, m_type: str = "aa") -> MonomerDat
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  r_group_idx = [idx for _, idx in sorted_r]
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  mol = Chem.RenumberAtoms(mol, main_atoms + r_group_idx)
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- rgroup_idx_full: list[int | None] = [None] * SequenceConstants.max_rgroups
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+ rgroup_idx_full: list[int | None] = [None] * MAX_RGROUPS
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  for i, (r_num, _) in enumerate(sorted_r):
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- if 1 <= r_num <= SequenceConstants.max_rgroups:
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+ if 1 <= r_num <= MAX_RGROUPS:
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  rgroup_idx_full[r_num - 1] = len(main_atoms) + i
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  attachment_points = infer_attachment_points(mol, rgroup_idx_full)
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- rgroup_vals = [None] * SequenceConstants.max_rgroups
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+ rgroup_vals: list[str | None] = [None] * MAX_RGROUPS
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  if m_type == "aa" and "_R1" not in monomer_name:
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  matches = {
@@ -335,7 +334,7 @@ class Molecule:
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  def _extract_chain_id(self, chain_str: str) -> tuple[str, str]:
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  """Extract chain ID and return (chain_id, polymer_type)."""
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- match = re.match(r"([A-Z]+)(\d+)", chain_str)
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+ match = re.fullmatch(r"([A-Z]+)(\d+)", chain_str)
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  if not match:
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  raise ValueError(f"Invalid chain format: {chain_str}")
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@@ -660,7 +659,7 @@ class Molecule:
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  rgroups = monomer["m_Rgroups"]
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  rgroup_idx = monomer["m_RgroupIdx"]
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- for i in range(min(len(rgroups), SequenceConstants.max_rgroups)):
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+ for i in range(min(len(rgroups), MAX_RGROUPS)):
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  if rgroups[i] is not None:
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  self._replace_rgroup(self._mol, 0, rgroup_idx[i], rgroups[i])
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@@ -672,7 +671,7 @@ class Molecule:
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  rgroups = monomer["m_Rgroups"]
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  rgroup_idx = monomer["m_RgroupIdx"]
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- for i in range(min(len(rgroups), SequenceConstants.max_rgroups)):
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+ for i in range(min(len(rgroups), MAX_RGROUPS)):
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  if rgroups[i] is not None:
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  self._replace_rgroup(
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  self._mol, current_offset, rgroup_idx[i], rgroups[i]
@@ -15,39 +15,39 @@ resolution-markers = [
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  [[package]]
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  name = "biopython"
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- version = "1.87"
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+ version = "1.88"
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  source = { registry = "https://pypi.org/simple" }
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  dependencies = [
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  { name = "numpy", version = "2.4.6", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.12'" },
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417
 
396
418
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419
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426
 
405
427
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@@ -408,7 +430,7 @@ version = "3.0.5"
408
430
  source = { registry = "https://pypi.org/simple" }
409
431
  dependencies = [
410
432
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411
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433
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412
434
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413
435
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414
436
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@@ -620,7 +642,7 @@ dependencies = [
620
642
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621
643
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622
644
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623
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645
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624
646
  { name = "pandas" },
625
647
  { name = "rdkit" },
626
648
  { name = "requests" },
@@ -672,7 +694,7 @@ version = "2026.3.5"
672
694
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673
695
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674
696
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675
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697
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676
698
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677
699
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678
700
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1
- from .molecule import load_in_parallel
2
- from .molecule import load_monomer_library
3
- from .molecule import Molecule
4
- from .molecule import SequenceConstants
5
-
6
- __all__ = ["Molecule", "SequenceConstants", "load_in_parallel", "load_monomer_library"]
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