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Release 4.2

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@halx halx released this 21 Mar 06:12
· 26 commits to main since this release

New in REINVENT 4.2
For details see CHANGELOG.md.

Reworked TL code with added options and statistics
Standardization can be switched off in TL (useful in new prior creation)
Similarity calculation in TL made optional
Updated script for empty classical Reinvent model creation
Allow runs with only filter/penalty components
Stable sigmoid functions
Removed long chain check in SMILES processing
Unified transformer code
Filter apply to transformed scores
Better memory handling in inception
Better logging for Reinvent standardizer
Inception filters for tokens not compatible with the prior
Number of CPUs for TL (Mol2Mol pair generation) is 1 by default
Tensorboard histogram bug fixed again
Code improvements and fixes