diff --git a/CHANGELOG.md b/CHANGELOG.md index a46a0fe..443368e 100644 --- a/CHANGELOG.md +++ b/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 diff --git a/README.md b/README.md index b2328da..d4db6f4 100644 --- a/README.md +++ b/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) diff --git a/docs/conf.py b/docs/conf.py index 59a69a9..71b88e0 100644 --- a/docs/conf.py +++ b/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",