helmkit 0.7.3__tar.gz → 0.7.5__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.
- {helmkit-0.7.3 → helmkit-0.7.5}/PKG-INFO +1 -1
- {helmkit-0.7.3 → helmkit-0.7.5}/pyproject.toml +8 -1
- {helmkit-0.7.3 → helmkit-0.7.5}/src/helmkit/molecule.py +21 -20
- {helmkit-0.7.3 → helmkit-0.7.5}/uv.lock +153 -131
- {helmkit-0.7.3 → helmkit-0.7.5}/.gitignore +0 -0
- {helmkit-0.7.3 → helmkit-0.7.5}/.python-version +0 -0
- {helmkit-0.7.3 → helmkit-0.7.5}/LICENSE +0 -0
- {helmkit-0.7.3 → helmkit-0.7.5}/README.md +0 -0
- {helmkit-0.7.3 → helmkit-0.7.5}/src/helmkit/__init__.py +0 -0
- {helmkit-0.7.3 → helmkit-0.7.5}/src/helmkit/data/monomers.sdf +0 -0
- {helmkit-0.7.3 → helmkit-0.7.5}/src/helmkit/py.typed +0 -0
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@@ -1,6 +1,6 @@
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[project]
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name = "helmkit"
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version = "0.7.
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version = "0.7.5"
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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"
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@@ -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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[tool.ty.src]
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include = ["src"]
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exclude = ["tests"]
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[tool.pyrefly]
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project-includes = ["src/**/*.py"]
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@@ -189,7 +189,7 @@ def _create_missing_monomer(monomer_name: str, m_type: str = "aa") -> MonomerDat
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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] * SequenceConstants.max_rgroups
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if m_type == "aa" and "_R1" not in monomer_name:
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matches = {
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@@ -253,7 +253,7 @@ class Molecule:
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def __init__(self, helm: str, monomer_df: MonomerLibrary | None = None):
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"""Initialize a Molecule object from a HELM string."""
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self.
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self._mol = None
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self.offset = []
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self.bondlist = []
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self.monomers = []
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@@ -270,9 +270,14 @@ class Molecule:
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self._parse_helm_string(helm)
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self._build_molecule()
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if not isinstance(self.
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if not isinstance(self._mol, Chem.rdchem.Mol):
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raise TypeError("Failed to initialize RDKit Mol object")
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@property
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def mol(self) -> Chem.Mol:
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assert self._mol is not None
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return self._mol
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def _parse_helm_string(self, helm: str) -> None:
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"""Parse a HELM string into molecular components."""
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polymer_sections, connection_sections, hydrogen_bonds_sections, _, _ = (
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@@ -330,7 +335,7 @@ 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.
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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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@@ -342,7 +347,7 @@ class Molecule:
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def _process_monomer(
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self, monomer_name: str, chain_id: str, residue_idx: int, polymer_type: str
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) -> MonomerData
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) -> MonomerData:
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"""Process a single monomer."""
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monomer_name = (
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monomer_name[1:-1]
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@@ -373,14 +378,10 @@ class Molecule:
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if m_type in self.monomer_df and monomer_name in self.monomer_df[m_type]:
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monomer_info = self.monomer_df[m_type][monomer_name]
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else:
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self.monomer_df[m_type][monomer_name] = monomer_info
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except ValueError as e:
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warnings.warn(str(e))
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return None
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monomer_info = _create_missing_monomer(monomer_name, m_type)
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if m_type not in self.monomer_df:
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self.monomer_df[m_type] = {}
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self.monomer_df[m_type][monomer_name] = monomer_info
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return {
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"m_romol": monomer_info["m_romol"],
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@@ -651,30 +652,30 @@ class Molecule:
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def _build_molecule(self) -> None:
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"""Build the RDKit molecule from parsed monomer and bond data."""
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if not self.monomers:
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self.
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self._mol = Chem.RWMol()
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return
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monomer = self.monomers[0]
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self.
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self._mol = Chem.RWMol(monomer["m_romol"])
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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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if rgroups[i] is not None:
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self._replace_rgroup(self.
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self._replace_rgroup(self._mol, 0, rgroup_idx[i], rgroups[i])
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current_offset = self.
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current_offset = self._mol.GetNumAtoms()
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self.offset = [0, current_offset]
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for monomer in self.monomers[1:]:
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self.
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self._mol.InsertMol(monomer["m_romol"])
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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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if rgroups[i] is not None:
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self._replace_rgroup(
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self.
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self._mol, current_offset, rgroup_idx[i], rgroups[i]
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)
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atom_count = monomer["m_romol"].GetNumAtoms()
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pattern = Chem.MolFromSmarts("[#0]")
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matches = self.mol.GetSubstructMatches(pattern)
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atoms_to_delete = sorted({idx for match in matches for idx in match})
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self.
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self._mol = Chem.DeleteSubstructs(self._mol, pattern)
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def correction(offset: int, idx: int) -> int:
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return bisect.bisect_left(atoms_to_delete, idx) - bisect.bisect_left(
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@@ -15,39 +15,39 @@ resolution-markers = [
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[[package]]
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name = "biopython"
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version = "1.
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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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{ name = "numpy", version = "2.5.
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]
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{ name = "numpy", version = "2.5.2", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.12'" },
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[[package]]
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