Mirror Symmetry Drug Design (msdd)

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

Installation

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

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