Reaction-utils

Features

- Support for novel route comparison metric
- Support for tree edit distance (TED) calculations previously in the `route_distances` package
- Support for Retro-BLEU and Badowski et al. route scoring
- Update to USPTO pre-processing pipeline to support extracting yields
- Extended route methods taken from `route_distances`
- Support for augmenting single-reactant reactions

Trivial changes

- Updates to reaction tagging routines

Trivial changes

- rdkit version requirements have been updated to versions above 2023.9.1.

Features

- Adding support for tagging reaction sites in SMILES
- Adding more options for re-mapping routes

Miscellaneous

- Improving batch routines
- Updating InChI tools download URL

Features

- Adding support for reading and processing routes
- Extracting co-reactant for ChemicalReaction class

Trivial changes

- Making help for pipeline runner simpler

Features

- Adding support for Condensed Graph of Reaction
- Adding support for flagging stereocontrolled reactions
- Adding routines for desalting reactions
- Adding routines for identifying reaction centers
- Adding several dataframe modifying actions
- Adding several reaction modifying actions

Trival changes

- Unifying routines to make and concatenate batches

Features

- Adding pipeline actions for identifying RingBreaker reactions
- Adding support for extracting new type of RingBreaker templates