Changelog

Release 2.0.1

• Add reference to SCINE review article to README

Release 2.0.0

• Allow None as energy cutoff

• Update address in license

Release 1.0.0

Initial Features:

• Four reaction template flavors (many features are only geared towards the first two):

  • ‘minimal’ and ‘minimal’ with shape dressing

  • ‘minimal_shell’ (the minimal template type with nearest neighbors added for each reactive atom)

  • ‘fragment’ (all atom of one molecule have to form a single graph)

  • ‘fragment_shell’ (all atom of one molecule have to form a single graph, neighbors are added)

• Deduplication of reaction templates based on a template graph representation

• A database to hold reaction templates

• Automated template extraction from SCINE databases

• Template application to new molecules

• Incomplete atom mapping features for arbitrary molecules