syntheseus 0.2.0

This release introduces significant new functionality compared to v0.1.0, including the addition of the single-step evaluation framework, its integration with search, and an implementation of PDVN. On top of this, it also includes several other improvements and bug fixes.

Changed

• Select search hyperparameters depending on which algorithm and single-step model are used (#30) ([@kmaziarz])
• Improve the heuristic used for estimating diversity (#22, #28) ([@kmaziarz])

Added

• Add code for PDVN MCTS and extracting training data for policies and value functions (#8) ([@AustinT], [@fiberleif])
• Add a top-level CLI for running end-to-end search (#26) ([@kmaziarz])
• Release single-step evaluation framework and wrappers for several model types (#14, #15, #20, #32, #35) ([@kmaziarz])
• Release checkpoints for all supported single-step model types (#21) ([@kmaziarz])
• Support *.csv and *.smi formats for the single-step evaluation data (#33) ([@kmaziarz])
• Implement node evaluators commonly used in MCTS and Retro* (#23, #27) ([@kmaziarz])
• Add option to terminate search when the first solution is found (#13) ([@AustinT])
• Add code to extract routes in order found instead of by minimum cost (#9) ([@AustinT])
• Declare support for type checking (#4) ([@kmaziarz])
• Add method to extract precursors from SynthesisGraph objects (#36) ([@AustinT])

Fixed

• Fix bug where standardizing MolSetGraphs crashed (#24) ([@AustinT])
• Guard against rare issues in MEGAN and LocalRetro (#29, #31) ([@kmaziarz])
• Change default node depth to infinity (#16) ([@AustinT])
• Adapt tutorials to the renaming from PR #9 (#17) ([@jagarridotorres])
• Pin pydantic version to 1.* (#10) ([@kmaziarz])
• Fix compatibility with Python 3.7 (#5) ([@kmaziarz])
• Correct some typos and unclear error messages (#39) ([@AustinT])