This new release fixes some critical bugs, improves the default design settings, and adds new options for complex reprediction for hard targets:
- Added option to predict MPNN-optimised designs using initial guess (Bennett et al. 2023) or big bang (Schweke et al. 2023, for large complexes). These options improve in silico design success for difficult targets. By default we still recommend to use single sequence mode (default option).
- Changed 'inter_contact_number' from 1 to 2 by default, which strongly reduces the number of trajectories that ignore selected hotspots for binding. In other words, most binder designs should now bind to the hotspot residues you specify in the settings.
- Fixed memory leakage
- Fixed improper saving of trajectory metrics into csv