Current Reaction Tools:
Version 4.51 reaction capabilities.
- SMILES, SMARTS extensions,
- Reactions, patterns, transformations,
- 'Contrib' programs, including mixture processing and database
building programs (rdf2smi).
- THOR and MERLIN reaction support:
- database building,
- retrieval (by molecule, reaction)
- searching (similarity, substructure),
- Clustering tools (both structural and difference fingerprints and