Merge pull request #24 from MolecularAI/prepare-release-1.7.0

Prepare release 1.7.0

CHANGELOG.md

@@ -1,5 +1,20 @@
 # CHANGELOG
 
+## Version 1.7.0 - 2024-10-15
+
+### 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
+
 ## Version 1.6.0 - 2024-06-13
 
 ### Trivial changes

README.md

@@ -29,6 +29,8 @@ Setup your python environment and then run
 
 Consult the documentation for further information.
 
+For some tasks such as atom-mapping with `rxnmapper` you need to setup additional environment and packages, see [here](https://molecularai.github.io/reaction_utils/uspto.html)
+
 ### For developers
 
 First clone the repository using Git.
@@ -107,7 +109,8 @@ Please use ``black`` package for formatting, and follow ``pep8`` style guide.
 
 * [@ckannas](https://github.com/ckannas)
 * [@SGenheden](https://www.github.com/SGenheden)
-* [@anniewesterlund](https://www.github.com/anniewesterlund) 
+* [@anniewesterlund](https://www.github.com/anniewesterlund)
+* [@Lakshidaa](https://github.com/Lakshidaa) 
 * [@CBA087](https://www.github.com/CBA087) 
 * [@EBjerrum](https://www.github.com/EBjerrum)
 * [@A-Thakkar](https://www.github.com/A-Thakkar)

docs/conf.py

@@ -4,9 +4,9 @@
 sys.path.insert(0, os.path.abspath("."))
 
 project = "ReactionUtils"
-copyright = "2022, Molecular AI group"
+copyright = "2022-2024, Molecular AI group"
 author = "Molecular AI group"
-release = "1.6.0"
+release = "1.7.0"
 
 extensions = [
     "sphinx.ext.autodoc",