New in REINVENT 4.5
For details see CHANGELOG.md.
- PepINVENT: transformer (SMILES) based peptide generator and prior model
- Temperature factor parameter (transformer generators) for sampling and RL
- Support script run-qsartuna.py to play QSARtuna models in external environment
- Component-level parameters for scoring components
- Renamed Qptuna scoring component to QSARtuna
- Staged learning terminates on SIGTERM (Ctrl-C) and writes out checkpoint file
- SIGUSR1 for graceful termination of staged learning runs
- Relaxed dependencies to accomodate install of other software in same environment e.g. QSARtuna
- Updated some dependencies e.g. PyTorch (now at version 2.4.1)
- New notebook in contrib demoing docking with DockStream and OpenEye
- YAML configuration file reader
- Configuration file format is automatically detected from filename extension
- Various code improvements and fixes