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.featurize
- MolecularDiffusion.runmodes.analyze.ssl3d_embed
- MolecularDiffusion.runmodes.analyze.uma_embeddings
- MolecularDiffusion.runmodes.analyze.xtb_electronic
- MolecularDiffusion.runmodes.analyze.xtb_optimization
- MolecularDiffusion.runmodes.analyze.xyz2mol