Skip to content

Release 4.1

Compare
Choose a tag to compare
@halx halx released this 21 Feb 07:31
· 158 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