What's Changed
- Optimized SQLite queries for significantly improved filtering speed (see comparison below)
- `--summary` option to give overview of results contained in database
- Ligand clustering by Morgan Fingerprint chemical similarity (`--mfpt_cluster`)
- Ligand clustering by receptor interaction fingerprint similarity (`--interaction_cluster`)
- Enabled export of stored PDBQT from database
- Minor bug fixes
Example Filtering Timings (M1Pro MacBook, ~2 million ligands)
![rt_v11_timings](https://github.com/forlilab/Ringtail/assets/41704502/db6b1160-ec91-49af-8279-63e3af7ead15)