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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