rust-sasa-python 0.2.0__tar.gz → 0.2.1__tar.gz

{rust_sasa_python-0.2.0 → rust_sasa_python-0.2.1}/.github/workflows/CI.yml

@@ -138,6 +138,7 @@ jobs:
     name: Release
     runs-on: ubuntu-latest
     needs: [linux, windows, macos, sdist, test]
+    if: github.ref_name != 'radical'
     steps:
       - uses: actions/download-artifact@v4
       - name: Publish to PyPI

{rust_sasa_python-0.2.0 → rust_sasa_python-0.2.1}/Cargo.lock

@@ -659,7 +659,7 @@ dependencies = [
 
 [[package]]
 name = "rust-sasa-python"
-version = "0.2.0"
+version = "0.2.1"
 dependencies = [
  "pdbtbx",
  "pyo3",

{rust_sasa_python-0.2.0 → rust_sasa_python-0.2.1}/Cargo.toml

@@ -1,7 +1,7 @@
 [package]
 name = "rust-sasa-python"
-version = "0.2.0"
-edition = "2021"
+version = "0.2.1"
+edition = "2024"
 
 # See more keys and their definitions at https://doc.rust-lang.org/cargo/reference/manifest.html
 [lib]

{rust_sasa_python-0.2.0 → rust_sasa_python-0.2.1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rust-sasa-python
-Version: 0.2.0
+Version: 0.2.1
 Classifier: Programming Language :: Rust
 Classifier: Programming Language :: Python :: Implementation :: CPython
 Classifier: Programming Language :: Python :: Implementation :: PyPy

rust_sasa_python-0.2.1/rust-sasa-python.pyi

@@ -0,0 +1,134 @@
+"""Type stubs for rust_sasa_python module."""
+
+from typing import List
+
+class Protein:
+    """Protein-level SASA results."""
+
+    total: float
+    polar: float
+    non_polar: float
+
+class Residue:
+    """Residue-level SASA results."""
+
+    chain_id: str
+    residue_name: str
+    residue_number: int
+    sasa: float
+
+class Chain:
+    """Chain-level SASA results."""
+
+    chain_id: str
+    sasa: float
+
+class SASACalculator:
+    """SASA calculator with configurable parameters."""
+
+    def __init__(self, pdb_path: str) -> None:
+        """Initialize SASA calculator with PDB file path.
+
+        Args:
+            pdb_path: Path to PDB or mmCIF file
+
+        """
+
+    def with_probe_radius(self, radius: float) -> SASACalculator:
+        """Set the probe radius for SASA calculation.
+
+        Args:
+            radius: Probe sphere radius in Ångströms (default: 1.4)
+
+        Returns:
+            Self for method chaining
+
+        """
+
+    def with_n_points(self, points: int) -> SASACalculator:
+        """Set the number of points for surface sampling.
+
+        Args:
+            points: Number of sampling points (default: 100)
+
+        Returns:
+            Self for method chaining
+
+        """
+
+    def calculate_protein(self) -> Protein:
+        """Calculate SASA at the protein level.
+
+        Returns:
+            Protein: Object containing total, polar, and non-polar SASA values
+
+        """
+
+    def calculate_chain(self) -> List[Chain]:
+        """Calculate SASA at the chain level.
+
+        Returns:
+            List[Chain]: List of chain-level SASA results
+
+        """
+
+    def calculate_residue(self) -> List[Residue]:
+        """Calculate SASA at the residue level.
+
+        Returns:
+            List[Residue]: List of residue-level SASA results
+
+        """
+
+    def calculate_atom(self) -> List[float]:
+        """Calculate SASA at the atom level.
+
+        Returns:
+            List[float]: List of atom-level SASA values
+
+        """
+
+# Convenience functions
+def calculate_protein_sasa(pdb_path: str) -> Protein:
+    """Calculate protein-level SASA for a PDB file.
+
+    Args:
+        pdb_path: Path to PDB or mmCIF file
+
+    Returns:
+        Protein: Object containing total, polar, and non-polar SASA values
+
+    """
+
+def calculate_residue_sasa(pdb_path: str) -> List[Residue]:
+    """Calculate residue-level SASA for a PDB file.
+
+    Args:
+        pdb_path: Path to PDB or mmCIF file
+
+    Returns:
+        List[Residue]: List of residue-level SASA results
+
+    """
+
+def calculate_atom_sasa(pdb_path: str) -> List[float]:
+    """Calculate atom-level SASA for a PDB file.
+
+    Args:
+        pdb_path: Path to PDB or mmCIF file
+
+    Returns:
+        List[float]: List of atom-level SASA values
+
+    """
+
+def calculate_chain_sasa(pdb_path: str) -> List[Chain]:
+    """Calculate chain-level SASA for a PDB file.
+
+    Args:
+        pdb_path: Path to PDB or mmCIF file
+
+    Returns:
+        List[Chain]: List of chain-level SASA results
+
+    """

rust_sasa_python-0.2.0/test.py

@@ -1,6 +0,0 @@
-import rust_sasa_python as sasa
-
-# Simple calculation - use convenience function
-calculator = sasa.SASACalculator("example.cif").with_n_points(960)
-residues = calculator.calculate_residue()
-print(residues)