Current Reaction Tools:

Version 4.51 reaction capabilities.

• Languages:
  • SMILES, SMARTS extensions,
  • SMIRKS.

• Toolkit:
  • Reactions, patterns, transformations,
  • Searching,
  • Depictions,
  • '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 clustering).

• Available databases:
  • ChemReact,
  • ChemSynth,
  • CCR.