Release 4.1

halx released this 21 Feb 07:31

· 150 commits to main since this release

New in REINVENT 4.1

For details, see CHANGELOG.md.

Scoring component MolVolume
Scoring component for all 210 RDKit descriptors
CSV and SMILES file reader for the scoring run mode
Tobias Ploetz' (Merck) REINFORCE implementations of the DAP, MAULI and MASCOF RL reward strategies
Number of CPUs can be specified for TL jobs: useful for Windows
All prior models tagged with metadata and checked for integrity
Code improvements and fixes

Assets 2