- DeepSet route scoring routines
- SCScore featurizer for molecules
- Routine for identifying symmetric sites on molecules
- Batch utilities for numpy arrays
- Reader for synthesis route from aizynthfinder dictionary
- Update dependencies
- Support for novel route comparison metric
- Support for tree edit distance (TED) calculations previously in the
route_distancespackage - 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
- Updates to reaction tagging routines
- rdkit version requirements have been updated to versions above 2023.9.1.
- Adding support for tagging reaction sites in SMILES
- Adding more options for re-mapping routes
- Improving batch routines
- Updating InChI tools download URL
- Adding support for reading and processing routes
- Extracting co-reactant for ChemicalReaction class
- Making help for pipeline runner simpler
- 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
- Unifying routines to make and concatenate batches
- Adding pipeline actions for identifying RingBreaker reactions
- Adding support for extracting new type of RingBreaker templates
- Change project name to reaction-utils
- Change RDChiral dependency to pypi package
- Support for importing and preparing reactions from the Open reaction database
- Multiplatform support for RInChI features
- Checking if RDKit Contrib folder is properly installed
- Documentation errors corrected
- Updating RDkit dependency to use pypi package
- Replacing used timeout package
- First stable version