rust-sasa-python 0.7.4__cp314-cp314-win32.whl

rust_sasa_python/__init__.py

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+from .rust_sasa_python import *
+
+__doc__ = rust_sasa_python.__doc__
+if hasattr(rust_sasa_python, "__all__"):
+    __all__ = rust_sasa_python.__all__

rust_sasa_python/__init__.pyi

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+"""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
+
+    """
+
+def calculate_sasa_internal(
+    atoms_in: list[tuple[tuple[float, float, float], float, int]],
+    probe_radius: float,
+    n_points: int,
+) -> list[float]:
+    """Calculate SASA for a set of atoms.
+
+    Args:
+        atoms_in: List of atom coordinates, radii, and indices
+        probe_radius: Probe radius
+        n_points: Number of points on the sphere
+
+    Returns:
+        List[float]: List of SASA values
+
+    """

rust_sasa_python-0.7.4.dist-info/METADATA

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+Metadata-Version: 2.4
+Name: rust-sasa-python
+Version: 0.7.4
+Classifier: Programming Language :: Rust
+Classifier: Programming Language :: Python :: Implementation :: CPython
+Classifier: Programming Language :: Python :: Implementation :: PyPy
+Requires-Dist: pytest>=8.4.1 ; extra == 'dev'
+Requires-Dist: maturin==1.16.0 ; extra == 'dev'
+Provides-Extra: dev
+License-File: LICENSE.md
+Summary: An ultra-fast package for computing Solvent Accessible Surface Area (SASA/ASA) for proteins **46X** faster than Biopython, **7X** faster than Freesasa
+Author: Max Campbell
+Requires-Python: >=3.11
+Description-Content-Type: text/markdown; charset=UTF-8; variant=GFM
+
+# rust-sasa-python
+
+A high-performance **Python library** for computing SASA (Solvent Accessible Surface Area) using Rust as the backend. This library provides a clean, Pythonic interface to the fast RustSASA calculation engine. If you use RustSASA in your research, please [cite it](https://github.com/maxall41/RustSASA#how-to-cite).
+
+## Features
+
+- **Powered by [RustSASA](https://github.com/maxall41/RustSASA)**: Leverages Rust's performance and safety.
+- **Ludicrous Speed**: **63X** faster than Biopython, **5X** faster than Freesasa.
+- **Pythonic Interface**: Clean, intuitive API.
+- **Configurable**: Customizable probe radius and sampling points.
+- **PDB and mmCIF SUPPORT**: Supports both PDB and mmCIF files.
+
+## Installation
+
+```shell
+# PyPI
+pip install rust-sasa-python
+
+# conda
+conda install -c conda-forge rust-sasa-python
+
+# mamba
+mamba install -c conda-forge rust-sasa-python
+```
+
+## Quick Start
+
+```python
+import rust_sasa_python as sasa
+
+# Simple calculation - use convenience function
+result = sasa.calculate_protein_sasa("protein.pdb")
+print(f"Total SASA: {result.total:.2f}")
+
+# Builder pattern for more control
+calculator = (sasa.SASACalculator("protein.pdb")
+              .with_probe_radius(1.2)
+              .with_n_points(2000))
+result = calculator.calculate_protein()
+print(f"Total SASA: {result.total:.2f}")
+print(f"Polar SASA: {result.polar:.2f}")
+print(f"Non-polar SASA: {result.non_polar:.2f}")
+```
+
+See [DOCS](https://github.com/maxall41/rust-sasa-python/blob/main/DOCS.md) for more information and API reference.
+
+## Contributing
+
+Contributions are welcome! Please feel free to submit issues and pull requests.
+
+## License
+
+This project is licensed under the MIT License.
+
+## Related Projects
+
+- [RustSASA](https://github.com/maxall41/RustSASA) - The core Rust library.
+- [DPXRust](https://github.com/maxall41/DPXRust) - Rust library for DPX calculations.
+

rust_sasa_python-0.7.4.dist-info/RECORD

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rust_sasa_python-0.7.4.dist-info/WHEEL

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+Wheel-Version: 1.0
+Generator: maturin (1.16.0)
+Root-Is-Purelib: false
+Tag: cp314-cp314-win32

rust_sasa_python-0.7.4.dist-info/licenses/LICENSE.md

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+MIT License
+
+Copyright (c) 2024 Maxwell Campbell
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.