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v0.4.0

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@SantiagoMorandi SantiagoMorandi released this 13 Feb 09:14
· 44 commits to main since this release

This release 0.4.0 implements the following:

  • Add care.io sub-package containing JSON serializers for ReactionNetwork, ElementaryReaction, Intermediate, and Surface classes. Before, these objects were stored as pickle .pkl files, and any code update would block the loading of the networks created with old code. Now backward-compatibility is ensured, Networks are stored by default as compressed JSON files .json.gz

  • CRN blueprints now are directly defined as care.ReactionNetwork objects. Add is_evaluated property for networks, reactions and intermediates.

  • Improved network visualization function care.crn.visualize.write_dotgraph.

  • Now graph tools care.evaluators.utils depend on NetworkX only, and not anymore on torch-geometric / pytorch.