askcos-core 2021.01
User notes:
- Add functions for reordering precursors using SCScore
- Add SCScore termination criteria to tree builder
- Enable disabling of price lookup in tree builder
- Filter templates by attribute filter
- Add solvent scores to the condition recommender
- Add new version of MCTS tree builder
- Add pathway ranking and clustering model
- Add QM descriptor model
- Add QM-based universal regioselectivity model
- Add new quantitative reaction condition recommendation model
Developer notes:
- Update Docker image Python version to 3.7 and RDKit version to 2020.03.06
- New pathway enumeration algorithm for tree builder
- Improve flexibility of mongodb connection parameters
- Return template rank with one-step predictions
- Switch to C++ version of rdchiral for improved performance
- Return graph attributes, including tree depth, in treedata json
- Add conda environment file to facilitate local installation of dependencies
- Adjust impurity predictor inspector to use forward predictor score
Bug fixes:
- Fix template drawing for aromatic structures
- Improved tracking of different buyable sources
- Tree builder no longer returns cyclic pathways
- Pass template_set to retro transformer
- Pass template_set to retrieve_template_metadata
- Do not run pathway ranking when there is 1 tree
Breaking changes:
- Return values changed for neural net context recommender get_n_conditions method
- Return values changed for MCTS tree builder tree_status method
- Return values changed for MCTS tree builder get_buyable_paths method