askcos-core 2021.01 open-source release

[mliu49]

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