Metadata-Version: 2.4
Name: msdd
Version: 0.1.0
Summary: Mirror Symmetry Drug Design: A Parity-Inversion Framework for Generative De Novo Design of Proteolytically Stable Dual-Targeting D-Peptides.
Author: Sharon Melhi
Project-URL: Homepage, https://github.com/Sharon-codes/msdd
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Requires-Python: >=3.8
Description-Content-Type: text/markdown
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: scikit-learn
Requires-Dist: rdkit

# Mirror Symmetry Drug Design (`msdd`)

A Parity-Inversion Framework for Generative De Novo Design of Proteolytically Stable Dual-Targeting D-Peptides.

## Installation

```bash
pip install msdd
```

## Features

- **Topology**: SVD-based Kabsch structural superposition and $x \to -x$ topological parity inversion.
- **Stapling**: Helical $i, i+4$ and $i, i+7$ macrocyclization anchor scanner and parabolic olefin bridge modeling.
- **Scoring**: Mirror Consistency Score (MCS), Mirror Confidence Index (MCI), and interface contact clash evaluation.
- **Relaxation**: OpenMM-based L-BFGS side-chain minimization under harmonic backbone restraints.

## Usage

```python
import msdd
from msdd import kabsch_alignment, invert_coordinates, calculate_mcs, calculate_mci, relax_d_peptide
```
