Posebusters

Energy module:
- Handle "divide-by-zero" error

Modules:
- Add SuCOS model to calculate similarity of binding poses between non-identical ligands.

Config:
- Add `gen` configuration for testing generated molecules.

CLI:
- Fix saving report to output file bug.

RMSD module:
- Report distance between centroids of predicted molecule and ground truth molecule. Useful for flipped molecule poses.

Internal energy test:
- Catch rare error in InChI generation

Config:
- Bug fix for configuration of water volume overlap test