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CHANGELOG.md

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CHANGELOG

Version 1.5.0 - 2024-05-27

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

Version 1.4.0 - 2024-03-12

Features

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

Trivial changes

  • Making help for pipeline runner simpler

Version 1.3.0 - 2024-01-09

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

Version 1.2.0 - 2022-11-21

Features

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

Version 1.1.1 - 2022-08-31

Trival changes

  • Change project name to reaction-utils
  • Change RDChiral dependency to pypi package

Version 1.1.0 - 2022-08-31

Features

  • Support for importing and preparing reactions from the Open reaction database

Bug-fixes

  • Multiplatform support for RInChI features
  • Checking if RDKit Contrib folder is properly installed
  • Documentation errors corrected

Trivial changes

  • Updating RDkit dependency to use pypi package
  • Replacing used timeout package

Version 1.0.0 - 2022-07-01

  • First stable version