This release integrates RetroChimera as an available single-step model class. It also extends the search CLI with support for forward model filtering, and makes the single-step eval CLI robust to preemptions.
Added
- Integrate the RetroChimera model (#156, #157) ([Krzysztof Maziarz (@kmaziarz)])
- Implement resumability for single-step evaluations (#149, #155) ([John Gardner (@jla-gardner)], [Krzysztof Maziarz (@kmaziarz)])
- Add support for filtering backward model proposals (#151, #159) ([Krzysztof Maziarz (@kmaziarz)])
- Pass molecule creation options through
molecule_bag_to_smiles(#152) ([Krzysztof Maziarz (@kmaziarz)]) - Add option to filter out reactions where the product is also one of the reactants (#148) ([John Gardner (@jla-gardner)])
- Add flag to remove stereo information during search (#161) ([Krzysztof Maziarz (@kmaziarz)])
Contributors
kmaziarz and jla-gardner