MolecularDiffusion.runmodes.analyze

Analysis utilities for 3D molecular structures.

This module provides tools for: - XTB geometry optimization - XTB electronic property computation - Validity/connectivity metrics - Energy and RMSD computation - Bond/angle/torsion analysis - XYZ to SMILES conversion

Submodules

• MolecularDiffusion.runmodes.analyze.compare_to_optimized
• MolecularDiffusion.runmodes.analyze.compute_metrics
• MolecularDiffusion.runmodes.analyze.xtb_electronic
• MolecularDiffusion.runmodes.analyze.xtb_optimization
• MolecularDiffusion.runmodes.analyze.xyz2mol